Isocyanates

Organic compounds that contain a nitrogen atom bonded to a carbon atom that is bonded to an oxygen atom, both bonds are double bonds, in the following structure: R-N=C=O, where R is any carbon chain or group.

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1 – 15 of 122 results

1,6-Diisocyanatohexane, 98+%

CAS: 822-06-0 Molecular Formula: C8H12N2O2 Molecular Weight (g/mol): 168.20 MDL Number: MFCD00002047 InChI Key: RRAMGCGOFNQTLD-UHFFFAOYSA-N Synonym: hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester PubChem CID: 13192 ChEBI: CHEBI:53578 IUPAC Name: 1,6-diisocyanatohexane SMILES: O=C=NCCCCCCN=C=O

Pricing and Availability
Specifications

PubChem CID	13192
CAS	822-06-0
Molecular Weight (g/mol)	168.20
ChEBI	CHEBI:53578
MDL Number	MFCD00002047
SMILES	O=C=NCCCCCCN=C=O
Synonym	hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester
IUPAC Name	1,6-diisocyanatohexane
InChI Key	RRAMGCGOFNQTLD-UHFFFAOYSA-N
Molecular Formula	C8H12N2O2

1-Adamantyl isocyanate, 98%

CAS: 4411-25-0 Molecular Formula: C11H15NO Molecular Weight (g/mol): 177.25 MDL Number: MFCD00134405 InChI Key: VBHCPGFCIQDXGZ-UHFFFAOYSA-N Synonym: 1-adamantyl isocyanate,1-isocyanato-adamantane,1-isocyantoadamantane,1-adamantylisocyanate,adamantanisocyanate,adamantyl isocyanate,pubchem8848,1-adamantyl-isocyanate,1-adamantanyl isocyanate,adamantane, 1-isocyanato PubChem CID: 2059995 IUPAC Name: 1-isocyanatoadamantane SMILES: O=C=NC12CC3CC(CC(C3)C1)C2

Pricing and Availability
Specifications

PubChem CID	2059995
CAS	4411-25-0
Molecular Weight (g/mol)	177.25
MDL Number	MFCD00134405
SMILES	O=C=NC12CC3CC(CC(C3)C1)C2
Synonym	1-adamantyl isocyanate,1-isocyanato-adamantane,1-isocyantoadamantane,1-adamantylisocyanate,adamantanisocyanate,adamantyl isocyanate,pubchem8848,1-adamantyl-isocyanate,1-adamantanyl isocyanate,adamantane, 1-isocyanato
IUPAC Name	1-isocyanatoadamantane
InChI Key	VBHCPGFCIQDXGZ-UHFFFAOYSA-N
Molecular Formula	C11H15NO

Isophorone diisocyanate, mixture of isomers, 98%

CAS: 4098-71-9 Molecular Formula: C12H18N2O2 Molecular Weight (g/mol): 222.29 MDL Number: MFCD00064956 InChI Key: NIMLQBUJDJZYEJ-UHFFFAOYNA-N Synonym: isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates PubChem CID: 169132 ChEBI: CHEBI:53214 IUPAC Name: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane SMILES: CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

Pricing and Availability
Specifications

PubChem CID	169132
CAS	4098-71-9
Molecular Weight (g/mol)	222.29
ChEBI	CHEBI:53214
MDL Number	MFCD00064956
SMILES	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Synonym	isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates
IUPAC Name	5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
InChI Key	NIMLQBUJDJZYEJ-UHFFFAOYNA-N
Molecular Formula	C12H18N2O2

PubChem CID	13192
CAS	822-06-0
Molecular Weight (g/mol)	168.20
ChEBI	CHEBI:53578
MDL Number	MFCD00002047
SMILES	O=C=NCCCCCCN=C=O
Synonym	hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester
IUPAC Name	1,6-diisocyanatohexane
InChI Key	RRAMGCGOFNQTLD-UHFFFAOYSA-N
Molecular Formula	C8H12N2O2

Trichloroacetyl isocyanate, 97%

CAS: 3019-71-4 Molecular Formula: C3Cl3NO2 Molecular Weight (g/mol): 188.39 MDL Number: MFCD00002033 InChI Key: GRNOZCCBOFGDCL-UHFFFAOYSA-N Synonym: trichloroacetyl isocyanate,acetyl isocyanate, trichloro,trichloroacetylisocyanate,isocyanic acid trichloroacetyl ester,unii-qxv1p5j6jl,qxv1p5j6jl,acetyl isocyanate, 2,2,2-trichloro,2,2,2-trichloroethanecarbonyl isocyanate,trichloroethanecarbonyl isocyanate,trichloroacetyl isocyanate, nmr grade PubChem CID: 76400 SMILES: ClC(Cl)(Cl)C(=O)N=C=O

Pricing and Availability
Specifications

PubChem CID	76400
CAS	3019-71-4
Molecular Weight (g/mol)	188.39
MDL Number	MFCD00002033
SMILES	ClC(Cl)(Cl)C(=O)N=C=O
Synonym	trichloroacetyl isocyanate,acetyl isocyanate, trichloro,trichloroacetylisocyanate,isocyanic acid trichloroacetyl ester,unii-qxv1p5j6jl,qxv1p5j6jl,acetyl isocyanate, 2,2,2-trichloro,2,2,2-trichloroethanecarbonyl isocyanate,trichloroethanecarbonyl isocyanate,trichloroacetyl isocyanate, nmr grade
InChI Key	GRNOZCCBOFGDCL-UHFFFAOYSA-N
Molecular Formula	C3Cl3NO2

4,4'-Methylenebis(cyclohexyl isocyanate), 90%, mixture of isomers, AcroSeal™

CAS: 5124-30-1 Molecular Formula: C15H22N2O2 Molecular Weight (g/mol): 262.35 MDL Number: MFCD00015405 InChI Key: KORSJDCBLAPZEQ-UHFFFAOYSA-N Synonym: hydrogenated mdi,hylene w,bis 4-isocyanatocyclohexyl methane,4,4'-diisocyanatodicyclohexylmethane,methylene bis 4-cyclohexylisocyanate,dicyclohexylmethane 4,4'-diisocyanate,dicyclohexylmethane-4,4'-diisocyanate,methylene bis-4-cyclohexylisocyanate,nacconate h 12,cyclohexane, 1,1'-methylenebis 4-isocyanato PubChem CID: 21202 ChEBI: CHEBI:53216 IUPAC Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane SMILES: O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1

Pricing and Availability
Specifications

PubChem CID	21202
CAS	5124-30-1
Molecular Weight (g/mol)	262.35
ChEBI	CHEBI:53216
MDL Number	MFCD00015405
SMILES	O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1
Synonym	hydrogenated mdi,hylene w,bis 4-isocyanatocyclohexyl methane,4,4'-diisocyanatodicyclohexylmethane,methylene bis 4-cyclohexylisocyanate,dicyclohexylmethane 4,4'-diisocyanate,dicyclohexylmethane-4,4'-diisocyanate,methylene bis-4-cyclohexylisocyanate,nacconate h 12,cyclohexane, 1,1'-methylenebis 4-isocyanato
IUPAC Name	1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
InChI Key	KORSJDCBLAPZEQ-UHFFFAOYSA-N
Molecular Formula	C15H22N2O2

Isophorone diisocyanate, 98+%, mixture of isomers

Pricing and Availability
Specifications

PubChem CID	169132
CAS	4098-71-9
Molecular Weight (g/mol)	222.29
ChEBI	CHEBI:53214
MDL Number	MFCD00064956
SMILES	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Synonym	isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates
IUPAC Name	5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
InChI Key	NIMLQBUJDJZYEJ-UHFFFAOYNA-N
Molecular Formula	C12H18N2O2

2,6-Dichlorophenyl isocyanate, 98%

CAS: 39920-37-1 Molecular Formula: C7H3Cl2NO Molecular Weight (g/mol): 188.007 MDL Number: MFCD00002003 InChI Key: HMVKMAMIRAVXAN-UHFFFAOYSA-N Synonym: 2,6-dichlorophenyl isocyanate,benzene, 1,3-dichloro-2-isocyanato,2,6-dichlorophenylisocyanate,isocyanic acid 2,6-dichlorophenyl ester,pubchem23916,acmc-1ailv,2,6 dichlorophenylisocyanate,2,6-dichlorobenzenisocyanate,2,6dichlorophenyl isocyanate,1,3-dichloro-2-isocyanato-benzene PubChem CID: 604537 IUPAC Name: 1,3-dichloro-2-isocyanatobenzene SMILES: C1=CC(=C(C(=C1)Cl)N=C=O)Cl

Pricing and Availability
Specifications

PubChem CID	604537
CAS	39920-37-1
Molecular Weight (g/mol)	188.007
MDL Number	MFCD00002003
SMILES	C1=CC(=C(C(=C1)Cl)N=C=O)Cl
Synonym	2,6-dichlorophenyl isocyanate,benzene, 1,3-dichloro-2-isocyanato,2,6-dichlorophenylisocyanate,isocyanic acid 2,6-dichlorophenyl ester,pubchem23916,acmc-1ailv,2,6 dichlorophenylisocyanate,2,6-dichlorobenzenisocyanate,2,6dichlorophenyl isocyanate,1,3-dichloro-2-isocyanato-benzene
IUPAC Name	1,3-dichloro-2-isocyanatobenzene
InChI Key	HMVKMAMIRAVXAN-UHFFFAOYSA-N
Molecular Formula	C7H3Cl2NO

2,6-Diethylphenyl isocyanate, 98+%

CAS: 20458-99-5 Molecular Formula: C11H13NO Molecular Weight (g/mol): 175.23 MDL Number: MFCD00019912 InChI Key: AUSRFKVPUCQCCN-UHFFFAOYSA-N Synonym: 2,6-diethylphenyl isocyanate,2,6-diethylphenylisocyanate,1,3-diethyl-2-isocyanato-benzene,benzene, 1,3-diethyl-2-isocyanato,acmc-1co7s,2,6-diethylbenzenisocyanate,benzene,1,3-diethyl-2-isocyanato PubChem CID: 5153183 IUPAC Name: 1,3-diethyl-2-isocyanatobenzene SMILES: CCC1=CC=CC(CC)=C1N=C=O

Pricing and Availability
Specifications

PubChem CID	5153183
CAS	20458-99-5
Molecular Weight (g/mol)	175.23
MDL Number	MFCD00019912
SMILES	CCC1=CC=CC(CC)=C1N=C=O
Synonym	2,6-diethylphenyl isocyanate,2,6-diethylphenylisocyanate,1,3-diethyl-2-isocyanato-benzene,benzene, 1,3-diethyl-2-isocyanato,acmc-1co7s,2,6-diethylbenzenisocyanate,benzene,1,3-diethyl-2-isocyanato
IUPAC Name	1,3-diethyl-2-isocyanatobenzene
InChI Key	AUSRFKVPUCQCCN-UHFFFAOYSA-N
Molecular Formula	C11H13NO

4-Isocyanatobenzeneboronic acid pinacol ester, 95%

CAS: 380430-64-8 Molecular Formula: C13H16BNO3 Molecular Weight (g/mol): 245.085 MDL Number: MFCD03411942 InChI Key: RHKRIDVZGAXYQE-UHFFFAOYSA-N Synonym: 2-4-isocyanatophenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane,4-isocyanatophenylboronic acid pinacol ester,1,3,2-dioxaborolane, 2-4-isocyanatophenyl-4,4,5,5-tetramethyl,4-isocyanatophenylboronic acid, pinacol ester,4-isocyanatophenyl boronic acid pinacol ester,4-isocyanatobenzeneboronic acid pinacol ester,4-isocyanatophenyl boronic acid, pinacol ester,4-isocyanatophenyl boronic acid,pinacol ester,2-4-isocyanato-phenyl-4,4,5,5-tetramethyl-1,3,2 dioxaborolane PubChem CID: 2773474 IUPAC Name: 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N=C=O

Pricing and Availability
Specifications

PubChem CID	2773474
CAS	380430-64-8
Molecular Weight (g/mol)	245.085
MDL Number	MFCD03411942
SMILES	B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N=C=O
Synonym	2-4-isocyanatophenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane,4-isocyanatophenylboronic acid pinacol ester,1,3,2-dioxaborolane, 2-4-isocyanatophenyl-4,4,5,5-tetramethyl,4-isocyanatophenylboronic acid, pinacol ester,4-isocyanatophenyl boronic acid pinacol ester,4-isocyanatobenzeneboronic acid pinacol ester,4-isocyanatophenyl boronic acid, pinacol ester,4-isocyanatophenyl boronic acid,pinacol ester,2-4-isocyanato-phenyl-4,4,5,5-tetramethyl-1,3,2 dioxaborolane
IUPAC Name	2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
InChI Key	RHKRIDVZGAXYQE-UHFFFAOYSA-N
Molecular Formula	C13H16BNO3

Ethyl 3-isocyanatopropionate, 98%

CAS: 5100-34-5 Molecular Formula: C6H9NO3 Molecular Weight (g/mol): 143.14 MDL Number: MFCD00078461 InChI Key: XBSGYVHOINMTIM-UHFFFAOYSA-N Synonym: ethyl 3-isocyanatopropionate,propanoic acid, 3-isocyanato-, ethyl ester,3-isocyanatopropionic acid ethyl ester,ethyl n-oxomethylidene-beta-alaninate,ethyl n-oxomethylene-beta-alaninate,acmc-20akzk,ethyl-3-isocyanatopropionate,ethyl 3-isocyanato-propionate,ethyl 3-isocyanatopropion-ate,ethyl-3-isocyanato-propionate PubChem CID: 2733373 IUPAC Name: ethyl 3-isocyanatopropanoate SMILES: CCOC(=O)CCN=C=O

Pricing and Availability
Specifications

PubChem CID	2733373
CAS	5100-34-5
Molecular Weight (g/mol)	143.14
MDL Number	MFCD00078461
SMILES	CCOC(=O)CCN=C=O
Synonym	ethyl 3-isocyanatopropionate,propanoic acid, 3-isocyanato-, ethyl ester,3-isocyanatopropionic acid ethyl ester,ethyl n-oxomethylidene-beta-alaninate,ethyl n-oxomethylene-beta-alaninate,acmc-20akzk,ethyl-3-isocyanatopropionate,ethyl 3-isocyanato-propionate,ethyl 3-isocyanatopropion-ate,ethyl-3-isocyanato-propionate
IUPAC Name	ethyl 3-isocyanatopropanoate
InChI Key	XBSGYVHOINMTIM-UHFFFAOYSA-N
Molecular Formula	C6H9NO3

(S)-(-)-1-Phenylethyl isocyanate, 98%

CAS: 14649-03-7 Molecular Formula: C9H9NO Molecular Weight (g/mol): 147.177 MDL Number: MFCD00002036 InChI Key: JJSCUXAFAJEQGB-QMMMGPOBSA-N Synonym: s---1-phenylethyl isocyanate,1s-1-isocyanatoethyl benzene,s---alpha-methylbenzyl isocyanate,benzene, 1s-1-isocyanatoethyl,isocyanic acid s---a-methylbenzyl ester,s-alpha-methylbenzyl isocyanate,s---1-phenylethylisocyanate,isocyanic acid s---alpha-methylbenzyl ester,isocyanic acid s---methylbenzyl ester,1-isocyanatoethyl benzene # PubChem CID: 2724173 IUPAC Name: [(1S)-1-isocyanatoethyl]benzene SMILES: CC(C1=CC=CC=C1)N=C=O

Pricing and Availability
Specifications

PubChem CID	2724173
CAS	14649-03-7
Molecular Weight (g/mol)	147.177
MDL Number	MFCD00002036
SMILES	CC(C1=CC=CC=C1)N=C=O
Synonym	s---1-phenylethyl isocyanate,1s-1-isocyanatoethyl benzene,s---alpha-methylbenzyl isocyanate,benzene, 1s-1-isocyanatoethyl,isocyanic acid s---a-methylbenzyl ester,s-alpha-methylbenzyl isocyanate,s---1-phenylethylisocyanate,isocyanic acid s---alpha-methylbenzyl ester,isocyanic acid s---methylbenzyl ester,1-isocyanatoethyl benzene #
IUPAC Name	[(1S)-1-isocyanatoethyl]benzene
InChI Key	JJSCUXAFAJEQGB-QMMMGPOBSA-N
Molecular Formula	C9H9NO

1,1,3,3-Tetramethylbutyl isocyanate, 98%

CAS: 1611-57-0 Molecular Formula: C9H17NO Molecular Weight (g/mol): 155.24 MDL Number: MFCD00209615 InChI Key: XOHBENIMDRFUIH-UHFFFAOYSA-N PubChem CID: 407498 IUPAC Name: 2-isocyanato-2,4,4-trimethylpentane SMILES: CC(C)(C)CC(C)(C)N=C=O

Pricing and Availability
Specifications

PubChem CID	407498
CAS	1611-57-0
Molecular Weight (g/mol)	155.24
MDL Number	MFCD00209615
SMILES	CC(C)(C)CC(C)(C)N=C=O
IUPAC Name	2-isocyanato-2,4,4-trimethylpentane
InChI Key	XOHBENIMDRFUIH-UHFFFAOYSA-N
Molecular Formula	C9H17NO

4-(Trifluoromethoxy)phenyl isocyanate, 97%

CAS: 35037-73-1 Molecular Formula: C8H4F3NO2 Molecular Weight (g/mol): 203.12 MDL Number: MFCD00035702 InChI Key: LGPKFIGMLPDYEA-UHFFFAOYSA-N Synonym: 4-trifluoromethoxy phenyl isocyanate,1-isocyanato-4-trifluoromethoxy benzene,4-trifluoromethoxy phenylisocyanate,4-trifluoromethoxyphenylisocyanate,benzene, 1-isocyanato-4-trifluoromethoxy,1-isocyanato-4-trifluoromethoxy-benzene,p-trifluoromethoxy phenyl isocyanate,isocyanic acid 4-trifluoromethoxy phenyl ester,4-trifluoromethoxy benzenisocyanate PubChem CID: 92298 IUPAC Name: 1-isocyanato-4-(trifluoromethoxy)benzene SMILES: C1=CC(=CC=C1N=C=O)OC(F)(F)F

Pricing and Availability
Specifications

PubChem CID	92298
CAS	35037-73-1
Molecular Weight (g/mol)	203.12
MDL Number	MFCD00035702
SMILES	C1=CC(=CC=C1N=C=O)OC(F)(F)F
Synonym	4-trifluoromethoxy phenyl isocyanate,1-isocyanato-4-trifluoromethoxy benzene,4-trifluoromethoxy phenylisocyanate,4-trifluoromethoxyphenylisocyanate,benzene, 1-isocyanato-4-trifluoromethoxy,1-isocyanato-4-trifluoromethoxy-benzene,p-trifluoromethoxy phenyl isocyanate,isocyanic acid 4-trifluoromethoxy phenyl ester,4-trifluoromethoxy benzenisocyanate
IUPAC Name	1-isocyanato-4-(trifluoromethoxy)benzene
InChI Key	LGPKFIGMLPDYEA-UHFFFAOYSA-N
Molecular Formula	C8H4F3NO2

Benzoyl isocyanate, 90%, Tech.

CAS: 4461-33-0 Molecular Formula: C₈H₅NO₂ Molecular Weight (g/mol): 147.13 MDL Number: MFCD00002032 InChI Key: LURYMYITPCOQAU-UHFFFAOYSA-N Synonym: benzoylisocyanate,methanone, 1-phenyl-1-isocyanato,oxophenylmethanisocyanate,benzoyl isocynate,phconco,acmc-20alpt,pubchem7575,isocyanato phenyl methanone,isocyanato-phenyl-methanone,9ci PubChem CID: 78210 IUPAC Name: benzoyl isocyanate SMILES: C1=CC=C(C=C1)C(=O)N=C=O

Pricing and Availability
Specifications

PubChem CID	78210
CAS	4461-33-0
Molecular Weight (g/mol)	147.13
MDL Number	MFCD00002032
SMILES	C1=CC=C(C=C1)C(=O)N=C=O
Synonym	benzoylisocyanate,methanone, 1-phenyl-1-isocyanato,oxophenylmethanisocyanate,benzoyl isocynate,phconco,acmc-20alpt,pubchem7575,isocyanato phenyl methanone,isocyanato-phenyl-methanone,9ci
IUPAC Name	benzoyl isocyanate
InChI Key	LURYMYITPCOQAU-UHFFFAOYSA-N
Molecular Formula	C₈H₅NO₂

Isocyanates

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