Isothiocyanates

Alfa Aesar™ Allyl isothiocyanate, 94%, stab.

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate, mustard oil, redskin, allylsenevol, allylsenfoel, allyl mustard oil, oleum sinapis, oil of mustard, allylsevenolum, senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

Phenyl isothiocyanate, 98%, ACROS Organics™

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.19 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate, phenylisothiocyanate, thiocarbanil, phenyl mustard oil, benzene, isothiocyanato, pitc, isothiocyanic acid phenyl ester, benzene-1-isothiocyanate, phenylsenfoel, phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: C1=CC=C(C=C1)N=C=S

o-Tolyl isothiocyanate, 99%, ACROS Organics™

CAS: 614-69-7 Molecular Formula: C8H7NS Molecular Weight (g/mol): 149.22 MDL Number: MFCD00004802 InChI Key: JYKYYPPZLPVIBY-UHFFFAOYSA-N Synonym: 2-methylphenyl isothiocyanate, o-tolyl isothiocyanate, 2-tolyl isothiocyanate, o-tolylisothiocyanate, benzene, 1-isothiocyanato-2-methyl, 1-isothiocyanato-2-methyl-benzene, 2-methylphenylisothiocyanate, isothiocyanic acid o-tolyl ester, isothiocyanic acid, o-tolyl ester, 2-methylbenzenisothiocyanate PubChem CID: 69195 IUPAC Name: 1-isothiocyanato-2-methylbenzene SMILES: CC1=CC=CC=C1N=C=S

Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol, Acros Organics

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.15 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate, mustard oil, redskin, allylsenevol, allylsenfoel, allyl mustard oil, oleum sinapis, oil of mustard, allylsevenolum, senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

Alfa Aesar™ 2,5-Dimethoxyphenyl isothiocyanate, 98%

CAS: 40532-06-7 Molecular Formula: C9H9NO2S Molecular Weight (g/mol): 195.236 MDL Number: MFCD00041059 InChI Key: RADQLZMDTYWZKA-UHFFFAOYSA-N Synonym: 2,5-dimethoxyphenyl isothiocyanate, 2,5-dimethoxyphenylisothiocyanate, 2-isothiocyanato-1,4-dimethoxy-benzene, benzene, 2-isothiocyanato-1,4-dimethoxy, 2,5-dimethoxybenzenisothiocyanate, acmc-1amrr, # PubChem CID: 142466 IUPAC Name: 2-isothiocyanato-1,4-dimethoxybenzene SMILES: COC1=CC(=C(C=C1)OC)N=C=S

4-(Benzyloxy)phenyl isothiocyanate 97%, Maybridge

CAS: 139768-71-1 Molecular Formula: C14H11NOS Molecular Weight (g/mol): 241.308 InChI Key: OQXRBXAFSXVCCO-UHFFFAOYSA-N Synonym: 4-benzyloxyphenyl isothiocyanate, 4-benzyloxyphenylisothiocyanate, 1-benzyloxy-4-isothiocyanatobenzene, 4-phenylmethoxy benzenisothiocyanate, acmc-20amoj, 4-benzyloxyisothiocyanate, 4-phenylmethoxyphenylisothiocyanate, 4-benzyloxy phenyl isothiocyanate, 4-phenylmethoxy phenyl isothiocyanate, 1-isothiocyanato-4-phenylmethoxy-benzene PubChem CID: 2735503 IUPAC Name: 1-isothiocyanato-4-phenylmethoxybenzene SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)N=C=S

2,5-dimethoxyphenyl isothiocyanate, Maybridge

CAS: 40532-06-7 Molecular Formula: C9H9NO2S Molecular Weight (g/mol): 195.236 InChI Key: RADQLZMDTYWZKA-UHFFFAOYSA-N Synonym: 2,5-dimethoxyphenyl isothiocyanate, 2,5-dimethoxyphenylisothiocyanate, 2-isothiocyanato-1,4-dimethoxy-benzene, benzene, 2-isothiocyanato-1,4-dimethoxy, 2,5-dimethoxybenzenisothiocyanate, acmc-1amrr, # PubChem CID: 142466 IUPAC Name: 2-isothiocyanato-1,4-dimethoxybenzene SMILES: COC1=CC(=C(C=C1)OC)N=C=S

Alfa Aesar™ 2-Chloroethyl isothiocyanate, 97%

CAS: 6099-88-3 Molecular Formula: C3H4ClNS Molecular Weight (g/mol): 121.582 MDL Number: MFCD00041125 InChI Key: ZUWFBQUHBOUPFK-UHFFFAOYSA-N Synonym: 2-chloroethyl isothiocyanate, 2-chloroethylisothiocyanate, ethane, 1-chloro-2-isothiocyanato, sgxdlhbabrkth@, chloroethylisothiocyanate, acmc-1b2t4, beta-chloroethylisothiocyanate, beta-chloroethyl isothiocyanate, 1-chloro-2-isothiocyanato-ethane, # PubChem CID: 138661 IUPAC Name: 1-chloro-2-isothiocyanatoethane SMILES: C(CCl)N=C=S

Alfa Aesar™ 1-Butyl isothiocyanate, 98+%

CAS: 592-82-5 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.194 MDL Number: MFCD00004824 InChI Key: LIMQQADUEULBSO-UHFFFAOYSA-N Synonym: butyl isothiocyanate, n-butyl isothiocyanate, butyl mustard oil, butane, 1-isothiocyanato, 1-butyl isothiocyanate, butylisothiocyanate, isothiocyanic acid, butyl ester, isothiocyanic acid n-butyl ester, 1-isothiocyanato-butane, butanisothiocyanate PubChem CID: 11613 ChEBI: CHEBI:50534 IUPAC Name: 1-isothiocyanatobutane SMILES: CCCCN=C=S

4-Ethoxyphenyl isothiocyanate 97%, Maybridge

CAS: 3460-49-9 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 InChI Key: REEKOMRZYJXXNR-UHFFFAOYSA-N Synonym: 4-ethoxyphenyl isothiocyanate, 4-isothiocyanatophenetol, p-ethoxyphenyl isothiocyanate, 1-ethoxy-4-isothiocyanato-benzene, benzene, 1-ethoxy-4-isothiocyanato, 4-ethoxyphenylisothiocyanate, 4-ethoxybenzenisothiocyanate, acmc-20amjc, pubchem9560, p-ethoxyphenylisothiocyanate PubChem CID: 77006 IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene SMILES: CCOC1=CC=C(C=C1)N=C=S

Alfa Aesar™ 1-Pentyl isothiocyanate, 96%

CAS: 629-12-9 Molecular Formula: C6H11NS Molecular Weight (g/mol): 129.221 MDL Number: MFCD00014444 InChI Key: SGHJUJBYMSVAJY-UHFFFAOYSA-N Synonym: pentyl isothiocyanate, n-amyl isothiocyanate, 1-pentyl isothiocyanate, amyl isothiocyanate, n-pentyl isothiocyanate, pentylisothiocyanate, unii-kl6u8nl15r, n-amylisothiocyanate, 1-isothiocyanato-pentane, pentane,1-isothiocyanato PubChem CID: 69415 IUPAC Name: 1-isothiocyanatopentane SMILES: CCCCCN=C=S

Alfa Aesar™ 2,4-Dichlorophenyl isothiocyanate, 97%

CAS: 6590-96-1 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.068 MDL Number: MFCD00037827 InChI Key: WVBNZZHGECFCSH-UHFFFAOYSA-N Synonym: 2,4-dichlorophenyl isothiocyanate, 2,4-dichlorophenylisothiocyanate, benzene,2,4-dichloro-1-isothiocyanato, benzene, 2,4-dichloro-1-isothiocyanato, 2,4-dichlorobenzenisothiocyanate, acmc-1b3n1, tos-bb-1123, 2,4-dichloro-1-isothiocyanato-benzene, # PubChem CID: 81066 IUPAC Name: 2,4-dichloro-1-isothiocyanatobenzene SMILES: C1=CC(=C(C=C1Cl)Cl)N=C=S

Alfa Aesar™ 3-Diethylamino-1-propyl isothiocyanate, 97%

CAS: 2626-52-0 Molecular Formula: C8H16N2S Molecular Weight (g/mol): 172.29 MDL Number: MFCD00041133 InChI Key: QPBVKSLJBRCKIF-UHFFFAOYSA-N Synonym: 3-diethylamino propyl isothiocyanate, diethyl 3-isothiocyanatopropyl amine, 3-diethylamino propylisothiocyanate, diethyl-3-isothiocyanato-propyl-amine, acmc-20aniz, n,n-diethyl-3-isothiocyanato-propan-1-amine, 3-diethylaminopropyl isothiocyanate, 3-diethylamino propanisothiocyanate, 3-diethylamino-1-propyl isothiocyanate, 3-n,n-diethylamino propylisothiocyanate PubChem CID: 2758240 IUPAC Name: N,N-diethyl-3-isothiocyanatopropan-1-amine SMILES: CCN(CC)CCCN=C=S

Alfa Aesar™ 2-Methoxybiphenyl 3-isothiocyanate, 97%

CAS: 206761-68-4 Molecular Formula: C14H11NOS Molecular Weight (g/mol): 241.308 MDL Number: MFCD00041078 InChI Key: TZRMLJYZKZTEFW-UHFFFAOYSA-N Synonym: 2-methoxy-5-phenyl phenyl isothiocyanate, 2-methoxybiphenyl 3-isothiocyanate, 2-methoxy-5-phenyl phenylisothiocyanate, 3-isothiocyanato-4-methoxy-1,1'-biphenyl, 2-methoxy-5-phenylbenzenisothiocyanate, 3-isothiocyanato-4-methoxy-1,1'-biphenyl #, 1,1-biphenyl, 3-isothiocyanato-4-methoxy-9ci PubChem CID: 617825 IUPAC Name: 2-isothiocyanato-1-methoxy-4-phenylbenzene SMILES: COC1=C(C=C(C=C1)C2=CC=CC=C2)N=C=S

Alfa Aesar™ 3-(4-Morpholinyl)propyl isothiocyanate, 96%

CAS: 32813-50-6 Molecular Formula: C8H14N2OS Molecular Weight (g/mol): 186.273 MDL Number: MFCD00041222 InChI Key: BCEFDMYFAAAFPE-UHFFFAOYSA-N Synonym: 3-morpholinopropyl isothiocyanate, 4-3-isothiocyanatopropyl morpholine, 3-4-morpholino propyl isothiocyanate, 3-morpholinopropylisothiocyanate, 3-morpholin-4-ylpropanisothiocyanate, 3-4-morpholinyl propyl isothiocyanate, 3-morpholin-4-yl propylisothiocyanate, 4-3-isothiocyanato-propyl-morpholine, 4-3-isothiocyanatopropyl morpholine #, morpholine,4-3-isothiocyanatopropyl PubChem CID: 141745 IUPAC Name: 4-(3-isothiocyanatopropyl)morpholine SMILES: C1COCCN1CCCN=C=S

Alfa Aesar™ 2,6-Dichlorophenyl isothiocyanate, 98+%

CAS: 6590-95-0 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.068 MDL Number: MFCD00041056 InChI Key: SUCGVQHNGIQXGD-UHFFFAOYSA-N Synonym: 2,6-dichlorophenyl isothiocyanate, 2,6-dichlorophenylisothiocyanate, benzene, 1,3-dichloro-2-isothiocyanato, 1,3-dichloro-2-isothiocyanato-benzene, benzene,1,3-dichloro-2-isothiocyanato, c7h3c12ns, 2,6-dichlorobenzenisothiocyanate, 2,6-dichlorophenyl-isothiocyanate, 1,3-dichloro-2-thioisocyanato-benzene, 2,6-dichloro-1-isothiocyanato-benzene PubChem CID: 123239 IUPAC Name: 1,3-dichloro-2-isothiocyanatobenzene SMILES: C1=CC(=C(C(=C1)Cl)N=C=S)Cl

Alfa Aesar™ 4-Nitrophenyl isothiocyanate, 97%

CAS: 2131-61-5 Molecular Formula: C7H4N2O2S Molecular Weight (g/mol): 180.181 MDL Number: MFCD00007307 InChI Key: NXHSSIGRWJENBH-UHFFFAOYSA-N Synonym: 4-nitrophenyl isothiocyanate, 4-nitrophenylisothiocyanate, p-nitrophenyl isothiocyanate, benzene, 1-isothiocyanato-4-nitro, isothiocyanic acid 4-nitrophenyl ester, 1-isothiocyanato-4-nitro-benzene, 4-nitrobenzenisothiocyanate, 4-nitrophenyl isothiocyanate 25gr, pubchem13428, 4nitrophenyl isothiocyanate PubChem CID: 75044 IUPAC Name: 1-isothiocyanato-4-nitrobenzene SMILES: C1=CC(=CC=C1N=C=S)[N+](=O)[O-]

Alfa Aesar™ 1-Dodecyl isothiocyanate, tech. 90%

CAS: 1072-32-8 Molecular Formula: C13H25NS Molecular Weight (g/mol): 227.41 MDL Number: MFCD00041121 InChI Key: LPVQVNLMFKGGCH-UHFFFAOYSA-N Synonym: dodecyl isothiocyanate, 1-dodecyl isothiocyanate, dodecylisothiocyanate, n-dodecyl isothiocyanate, dodecane, 1-isothiocyanato, isothiocyanic acid dodecyl ester, dodecanisothiocyanate, ccris 7537, n-dodecylisothiocyanate, acmc-1brgm PubChem CID: 66118 IUPAC Name: 1-isothiocyanatododecane SMILES: CCCCCCCCCCCCN=C=S

Alfa Aesar™ 4-Ethoxyphenyl isothiocyanate, 98%

CAS: 3460-49-9 Molecular Formula: C9H9NOS Molecular Weight (g/mol): 179.237 MDL Number: MFCD00041096 InChI Key: REEKOMRZYJXXNR-UHFFFAOYSA-N Synonym: 4-ethoxyphenyl isothiocyanate, 4-isothiocyanatophenetol, p-ethoxyphenyl isothiocyanate, 1-ethoxy-4-isothiocyanato-benzene, benzene, 1-ethoxy-4-isothiocyanato, 4-ethoxyphenylisothiocyanate, 4-ethoxybenzenisothiocyanate, acmc-20amjc, pubchem9560, p-ethoxyphenylisothiocyanate PubChem CID: 77006 IUPAC Name: 1-ethoxy-4-isothiocyanatobenzene SMILES: CCOC1=CC=C(C=C1)N=C=S

Alfa Aesar™ Cyclopropyl isothiocyanate, 97%

CAS: 56601-42-4 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00040874 InChI Key: JGFBQFKZKSSODQ-UHFFFAOYSA-N Synonym: cyclopropyl isothiocyanate, cyclopropane, isothiocyanato, isothiocyanato-cyclopropane, cyclopropylisothiocyanate, acmc-20albt, pubchem22785, cyclopropyl iso-thiocyanate, cyclopropane,isothiocyanato PubChem CID: 92463 IUPAC Name: isothiocyanatocyclopropane SMILES: C1CC1N=C=S

2,5-dichlorophenyl isothiocyanate, Maybridge

CAS: 3386-42-3 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.068 InChI Key: JHTPBGFVWWSHDL-UHFFFAOYSA-N Synonym: 2,5-dichlorophenyl isothiocyanate, 2,5-dichlorophenylisothiocyanate, acmc-1cjox, 2,5-dichlorobenzenisothiocyanate, #, benzene,1,4-dichloro-2-isothiocyanato, benzene, 1,4-dichloro-2-isothiocyanato, 1,4-bis chloranyl-2-isothiocyanato-benzene PubChem CID: 137915 IUPAC Name: 1,4-dichloro-2-isothiocyanatobenzene SMILES: C1=CC(=C(C=C1Cl)N=C=S)Cl

2,4-Dimethoxyphenyl isothiocyanate, 95%, ACROS Organics™

CAS: 33904-03-9 Molecular Formula: C9H9NO2S Molecular Weight (g/mol): 195.24 InChI Key: CNXSCEPTSXPBTP-UHFFFAOYSA-N Synonym: 2,4-dimethoxyphenyl isothiocyanate, 1-isothiocyanato-2,4-dimethoxy-benzene, 2,4-dimethoxybenzenisothiocyanate, acmc-20aock, 2,4-dimethoxyphenylisothiocyanate, 1-isothiocyanato-2.4-dimethoxybenzene, isothiocyanic acid 2,4-dimethoxyphenyl ester PubChem CID: 2736202 IUPAC Name: 1-isothiocyanato-2,4-dimethoxybenzene SMILES: COC1=CC(=C(C=C1)N=C=S)OC

Alfa Aesar™ 1,4-Butane diisothiocyanate, 98%

CAS: 4430-51-7 Molecular Formula: C6H8N2S2 Molecular Weight (g/mol): 172.264 MDL Number: MFCD00041136 InChI Key: RRSISCMPUAGVJN-UHFFFAOYSA-N Synonym: 1,4-butane diisothiocyanate, butane, 1,4-diisothiocyanato, tetramethylene diisothiocyanate, # PubChem CID: 138238 IUPAC Name: 1,4-diisothiocyanatobutane SMILES: C(CCN=C=S)CN=C=S

Alfa Aesar™ tert-Butyl isothiocyanate, 97%

CAS: 590-42-1 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.194 MDL Number: MFCD00004816 InChI Key: ZFWFRTVIIMTOLY-UHFFFAOYSA-N Synonym: tert-butyl isothiocyanate, t-butyl isothiocyanate, propane, 2-isothiocyanato-2-methyl, tert-butylisothiocyanate, tert.-butyl isothiocyanate, 2-isothiocyanato-2-methyl-propane, tert butyl isothiocyanate, tert-butyliso thiocyanate, butyl isothiocyanate, tert, t-butylisothiocyanate PubChem CID: 11544 IUPAC Name: 2-isothiocyanato-2-methylpropane SMILES: CC(C)(C)N=C=S

Methyle3-isothiocyanatothiophene-2-carboxylate, 97%, Maybridge

CAS: 81321-10-0 Molecular Formula: C7H5NO2S2 Molecular Weight (g/mol): 199.242 MDL Number: MFCD00052589 InChI Key: RKBLURUDWDTMOB-UHFFFAOYSA-N Synonym: methyl 3-isothiocyanato-2-thiophenecarboxylate, 3-isothiocyanato-2-thiophenecarboxylic acid methyl ester, 2-thiophenecarboxylicacid, 3-isothiocyanato-, methyl ester, methyl 3-isoisothiocyanatothiophene-2-carboxylate PubChem CID: 2777461 IUPAC Name: methyl 3-isothiocyanatothiophene-2-carboxylate SMILES: COC(=O)C1=C(C=CS1)N=C=S

Alfa Aesar™ 1-Heptyl isothiocyanate, 96%

CAS: 4426-83-9 Molecular Formula: C8H15NS Molecular Weight (g/mol): 157.275 MDL Number: MFCD00041138 InChI Key: LIPUQNPCPLDDBO-UHFFFAOYSA-N Synonym: heptyl isothiocyanate, heptane, 1-isothiocyanato, n-heptyl isothiocyanate, 1-heptyl isothiocyanate, heptylisothiocyanate, n-heptylisothiocyanate, heptane,1-isothiocyanato, acmc-20aks1, 1-dihydroxyboryl butane PubChem CID: 78152 IUPAC Name: 1-isothiocyanatoheptane SMILES: CCCCCCCN=C=S

Alfa Aesar™ 1-Propyl isothiocyanate, 97%

CAS: 628-30-8 Molecular Formula: C4H7NS Molecular Weight (g/mol): 101.167 MDL Number: MFCD00004823 InChI Key: KKASGUHLXWAKEZ-UHFFFAOYSA-N Synonym: propyl isothiocyanate, propylisothiocyanate, propane, 1-isothiocyanato, n-propyl isothiocyanate, isothiocyanic acid propyl ester, isothiocyanic acid, propyl ester, isothiocyanic acid n-propyl ester, 1-propyl isothiocyanate, propanisothiocyanate, 1-isothiocyanatopropan PubChem CID: 69403 IUPAC Name: 1-isothiocyanatopropane SMILES: CCCN=C=S

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