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Benzenoids

Organic compounds that are derived from or have a benzene group in their molecular structure. Benzene is an aromatic organic molecule composed of 6 carbon atoms and 6 hydrogen atoms that form a ring. Includes derivatives and substituted molecules.
Benzene and substituted derivatives (1,174)
Phenols (34)
Phenol esters (30)
Tetralins (18)
Thiophenols (15)
Naphthalenes (9)
Fluorenes (6)
Indanes (2)

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1

8-Bromo-1-naphthoic acid, Technical Grade, Maybridge™

CAS: 1729-99-3 Molecular Formula: C11H7BrO2 Molecular Weight (g/mol): 251.079 InChI Key: DMEZDDHJCUHENA-UHFFFAOYSA-N Synonym: 8-bromo-1-naphthoic acid,1-naphthalenecarboxylic acid, 8-bromo,maybridge1_002138,8-bromo-1-carboxynaphthalene,8-bromo-1-naphthalenecarboxylic acid,1-naphthalenecarboxylicacid, 8-bromo,8-bromo-naphthalene-1-carboxylic acid PubChem CID: 72873 IUPAC Name: 8-bromonaphthalene-1-carboxylic acid SMILES: C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)Br

PubChem CID 72873
CAS 1729-99-3
Molecular Weight (g/mol) 251.079
SMILES C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)Br
Synonym 8-bromo-1-naphthoic acid,1-naphthalenecarboxylic acid, 8-bromo,maybridge1_002138,8-bromo-1-carboxynaphthalene,8-bromo-1-naphthalenecarboxylic acid,1-naphthalenecarboxylicacid, 8-bromo,8-bromo-naphthalene-1-carboxylic acid
IUPAC Name 8-bromonaphthalene-1-carboxylic acid
InChI Key DMEZDDHJCUHENA-UHFFFAOYSA-N
Molecular Formula C11H7BrO2
2
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4-(tert-Butyl)phenyl isocyanate, 97%, Thermo Scientific™

CAS: 1943-67-5 Molecular Formula: C11H13NO Molecular Weight (g/mol): 175.231 MDL Number: MFCD00040718 InChI Key: WUWBDQJTQTVBSQ-UHFFFAOYSA-N Synonym: 4-tert-butylphenyl isocyanate,4-tert-butylphenylisocyanate,benzene, 1-1,1-dimethylethyl-4-isocyanato,4-tert-butylphenyl-isocyanate,4-tert-butyl phenyl isocyanate,1-tert-butyl-4-isocyanato-benzene,benzene,1-1,1-dimethylethyl-4-isocyanato,4-t-butylphenylisocyanate,acmc-209ey5,4-tertbutylphenyl isocyanate PubChem CID: 2735695 IUPAC Name: 1-tert-butyl-4-isocyanatobenzene SMILES: CC(C)(C)C1=CC=C(C=C1)N=C=O

EDGE
PubChem CID 2735695
CAS 1943-67-5
Molecular Weight (g/mol) 175.231
MDL Number MFCD00040718
SMILES CC(C)(C)C1=CC=C(C=C1)N=C=O
Synonym 4-tert-butylphenyl isocyanate,4-tert-butylphenylisocyanate,benzene, 1-1,1-dimethylethyl-4-isocyanato,4-tert-butylphenyl-isocyanate,4-tert-butyl phenyl isocyanate,1-tert-butyl-4-isocyanato-benzene,benzene,1-1,1-dimethylethyl-4-isocyanato,4-t-butylphenylisocyanate,acmc-209ey5,4-tertbutylphenyl isocyanate
IUPAC Name 1-tert-butyl-4-isocyanatobenzene
InChI Key WUWBDQJTQTVBSQ-UHFFFAOYSA-N
Molecular Formula C11H13NO
3

isopropyl 2-bromobenzoate, Thermo Scientific™

CAS: 59247-52-8 Molecular Formula: C10H11BrO2 Molecular Weight (g/mol): 243.1 InChI Key: QTCRCHHNKWSPHB-UHFFFAOYSA-N PubChem CID: 603261 IUPAC Name: propan-2-yl 2-bromobenzoate SMILES: CC(C)OC(=O)C1=CC=CC=C1Br

PubChem CID 603261
CAS 59247-52-8
Molecular Weight (g/mol) 243.1
SMILES CC(C)OC(=O)C1=CC=CC=C1Br
IUPAC Name propan-2-yl 2-bromobenzoate
InChI Key QTCRCHHNKWSPHB-UHFFFAOYSA-N
Molecular Formula C10H11BrO2
4

4-(5-Methyl-1,3,4-oxadiazol-2-yl)benzylamine, 97%, Thermo Scientific™

CAS: 946409-19-4 Molecular Formula: C10H11N3O Molecular Weight (g/mol): 189.218 MDL Number: MFCD11109325 InChI Key: SBNUQIHHPTZLSV-UHFFFAOYSA-N Synonym: 4-5-methyl-1,3,4-oxadiazol-2-yl benzylamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,1-4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methylamine,4-5-methyl-1,3,4-oxadiazol-2-yl-benzenemethanamine PubChem CID: 33589501 IUPAC Name: [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanamine SMILES: CC1=NN=C(O1)C2=CC=C(C=C2)CN

PubChem CID 33589501
CAS 946409-19-4
Molecular Weight (g/mol) 189.218
MDL Number MFCD11109325
SMILES CC1=NN=C(O1)C2=CC=C(C=C2)CN
Synonym 4-5-methyl-1,3,4-oxadiazol-2-yl benzylamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,1-4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methanamine,4-5-methyl-1,3,4-oxadiazol-2-yl phenyl methylamine,4-5-methyl-1,3,4-oxadiazol-2-yl-benzenemethanamine
IUPAC Name [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanamine
InChI Key SBNUQIHHPTZLSV-UHFFFAOYSA-N
Molecular Formula C10H11N3O
5

1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthaline, Technical Grade, Thermo Scientific™

CAS: 6683-46-1 Molecular Formula: C14H20 Molecular Weight (g/mol): 188.31 MDL Number: MFCD00052728 InChI Key: CCQKWSZYTOCEIB-UHFFFAOYSA-N PubChem CID: 81186 IUPAC Name: 1,1,4,4-tetramethyl-2,3-dihydronaphthalene SMILES: CC1(C)CCC(C)(C)C2=CC=CC=C12

PubChem CID 81186
CAS 6683-46-1
Molecular Weight (g/mol) 188.31
MDL Number MFCD00052728
SMILES CC1(C)CCC(C)(C)C2=CC=CC=C12
IUPAC Name 1,1,4,4-tetramethyl-2,3-dihydronaphthalene
InChI Key CCQKWSZYTOCEIB-UHFFFAOYSA-N
Molecular Formula C14H20
6

[4-(1H-Imidazol-1-ylmethyl)phenyl]methanol, ≥97%, Thermo Scientific™

CAS: 103573-92-8 Molecular Formula: C11H12N2O Molecular Weight (g/mol): 188.23 MDL Number: MFCD08271921 InChI Key: FSLVBXCLXDGFRE-UHFFFAOYSA-N Synonym: 4-1h-imidazol-1-ylmethyl phenyl methanol,4-imidazol-1-ylmethyl phenyl methanol,4-1h-imidazol-1-yl methyl phenyl methanol,d0n8qd,4-imidazolylmethyl phenyl methan-1-ol,4-1h-imidazole-1-ylmethyl benzenemethanol,4-1h-imidazol-1-yl methyl phenylmethanol,benzenemethanol,4-1h-imidazol-1-ylmethyl PubChem CID: 15594569 IUPAC Name: [4-(imidazol-1-ylmethyl)phenyl]methanol SMILES: C1=CC(=CC=C1CN2C=CN=C2)CO

PubChem CID 15594569
CAS 103573-92-8
Molecular Weight (g/mol) 188.23
MDL Number MFCD08271921
SMILES C1=CC(=CC=C1CN2C=CN=C2)CO
Synonym 4-1h-imidazol-1-ylmethyl phenyl methanol,4-imidazol-1-ylmethyl phenyl methanol,4-1h-imidazol-1-yl methyl phenyl methanol,d0n8qd,4-imidazolylmethyl phenyl methan-1-ol,4-1h-imidazole-1-ylmethyl benzenemethanol,4-1h-imidazol-1-yl methyl phenylmethanol,benzenemethanol,4-1h-imidazol-1-ylmethyl
IUPAC Name [4-(imidazol-1-ylmethyl)phenyl]methanol
InChI Key FSLVBXCLXDGFRE-UHFFFAOYSA-N
Molecular Formula C11H12N2O
7

2,4,5-trifluoro-3-methoxybenzoyl chloride, Thermo Scientific™

CAS: 112811-66-2 Molecular Formula: C8H4ClF3O2 Molecular Weight (g/mol): 224.563 InChI Key: JVQSZTJTWSUJCR-UHFFFAOYSA-N Synonym: 3-methoxy-2,4,5-trifluorobenzoyl chloride,pubchem8384,acmc-1c4v9,2,4,5-trifluoro-3-methoxy-benzoyl chloride,benzoyl chloride,2,4,5-trifluoro-3-methoxy,benzoyl chloride, 2,4,5-trifluoro-3-methoxy,2,4,5-trifluoro-3-methoxybenzoyl chloride,2,4,5-tris fluoranyl-3-methoxy-benzoyl chloride PubChem CID: 2775281 IUPAC Name: 2,4,5-trifluoro-3-methoxybenzoyl chloride SMILES: COC1=C(C(=CC(=C1F)F)C(=O)Cl)F

PubChem CID 2775281
CAS 112811-66-2
Molecular Weight (g/mol) 224.563
SMILES COC1=C(C(=CC(=C1F)F)C(=O)Cl)F
Synonym 3-methoxy-2,4,5-trifluorobenzoyl chloride,pubchem8384,acmc-1c4v9,2,4,5-trifluoro-3-methoxy-benzoyl chloride,benzoyl chloride,2,4,5-trifluoro-3-methoxy,benzoyl chloride, 2,4,5-trifluoro-3-methoxy,2,4,5-trifluoro-3-methoxybenzoyl chloride,2,4,5-tris fluoranyl-3-methoxy-benzoyl chloride
IUPAC Name 2,4,5-trifluoro-3-methoxybenzoyl chloride
InChI Key JVQSZTJTWSUJCR-UHFFFAOYSA-N
Molecular Formula C8H4ClF3O2
8

3,5-dichlorobenzene-1-carbohydrazide, 97%, Thermo Scientific™

CAS: 62899-78-9 Molecular Formula: C7H6Cl2N2O Molecular Weight (g/mol): 205.04 MDL Number: MFCD00833411 InChI Key: DNISXKBKTSHNKL-UHFFFAOYSA-N Synonym: 3,5-dichlorobenzhydrazide,3,5-dichlorobenzenecarbohydrazide,acmc-1b4zh,3,5-bis chloranyl benzohydrazide,3,5-dichlorobenzoic acid hydrazide,benzoic acid,3,5-dichloro-,hydrazide,benzoic acid,3,5-dichloro-, hydrazide PubChem CID: 2735966 IUPAC Name: 3,5-dichlorobenzohydrazide SMILES: NNC(=O)C1=CC(Cl)=CC(Cl)=C1

PubChem CID 2735966
CAS 62899-78-9
Molecular Weight (g/mol) 205.04
MDL Number MFCD00833411
SMILES NNC(=O)C1=CC(Cl)=CC(Cl)=C1
Synonym 3,5-dichlorobenzhydrazide,3,5-dichlorobenzenecarbohydrazide,acmc-1b4zh,3,5-bis chloranyl benzohydrazide,3,5-dichlorobenzoic acid hydrazide,benzoic acid,3,5-dichloro-,hydrazide,benzoic acid,3,5-dichloro-, hydrazide
IUPAC Name 3,5-dichlorobenzohydrazide
InChI Key DNISXKBKTSHNKL-UHFFFAOYSA-N
Molecular Formula C7H6Cl2N2O
9

Methyl 3,5-dichlorobenzoate, Tech., Thermo Scientific™

CAS: 2905-67-1 Molecular Formula: C8H6Cl2O2 Molecular Weight (g/mol): 205.03 MDL Number: MFCD00032710 InChI Key: BTEVDFJXGLQUDS-UHFFFAOYSA-N Synonym: 3,5-dichlorobenzoic acid methyl ester,benzoic acid, 3,5-dichloro-, methyl ester,unii-4gim06ee3p,4gim06ee3p,methyl-3,5-dichlorobenzoate,maybridge1_004559,acmc-1cd9x,dsstox_cid_22146,dsstox_rid_79937,dsstox_gsid_42146 PubChem CID: 76192 IUPAC Name: methyl 3,5-dichlorobenzoate SMILES: COC(=O)C1=CC(Cl)=CC(Cl)=C1

PubChem CID 76192
CAS 2905-67-1
Molecular Weight (g/mol) 205.03
MDL Number MFCD00032710
SMILES COC(=O)C1=CC(Cl)=CC(Cl)=C1
Synonym 3,5-dichlorobenzoic acid methyl ester,benzoic acid, 3,5-dichloro-, methyl ester,unii-4gim06ee3p,4gim06ee3p,methyl-3,5-dichlorobenzoate,maybridge1_004559,acmc-1cd9x,dsstox_cid_22146,dsstox_rid_79937,dsstox_gsid_42146
IUPAC Name methyl 3,5-dichlorobenzoate
InChI Key BTEVDFJXGLQUDS-UHFFFAOYSA-N
Molecular Formula C8H6Cl2O2
11

Methyl 3-chloro-4-methylbenzoate, Thermo Scientific™

CAS: 56525-63-4 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.619 InChI Key: KTFQDZCNPGFKAH-UHFFFAOYSA-N Synonym: methyl3-chloro-4-methylbenzoate,methyl-3-chloro-4-methylbenzoate,methyl 3-chloro-p-toluate,2-chloro-4-methoxycarbonyl toluene,3-chloro-4-methylbenzoic acid methyl ester,benzoic acid, 3-chloro-4-methyl-, methyl ester,pubchem10935,acmc-209lsv,ksc495i9j,methyl-3-chloro-4-metylbenzoate PubChem CID: 2801405 IUPAC Name: methyl 3-chloro-4-methylbenzoate SMILES: CC1=C(C=C(C=C1)C(=O)OC)Cl

PubChem CID 2801405
CAS 56525-63-4
Molecular Weight (g/mol) 184.619
SMILES CC1=C(C=C(C=C1)C(=O)OC)Cl
Synonym methyl3-chloro-4-methylbenzoate,methyl-3-chloro-4-methylbenzoate,methyl 3-chloro-p-toluate,2-chloro-4-methoxycarbonyl toluene,3-chloro-4-methylbenzoic acid methyl ester,benzoic acid, 3-chloro-4-methyl-, methyl ester,pubchem10935,acmc-209lsv,ksc495i9j,methyl-3-chloro-4-metylbenzoate
IUPAC Name methyl 3-chloro-4-methylbenzoate
InChI Key KTFQDZCNPGFKAH-UHFFFAOYSA-N
Molecular Formula C9H9ClO2
12

5-Fluoro-2-methylbenzamide, 97%, Thermo Scientific™

CAS: 175278-28-1 Molecular Formula: C8H8FNO Molecular Weight (g/mol): 153.156 MDL Number: MFCD00205105 InChI Key: VPAFHFHYJHZKSR-UHFFFAOYSA-N Synonym: benzamide,5-fluoro-2-methyl,benzamide, 5-fluoro-2-methyl-9ci,5-fluoro-2-methyl-benzamide,5-fluoranyl-2-methyl-benzamide,5-fluoro-2-methylbenzamide,benzamide, 5-fluoro-2-methyl,2-carbamoyl-4-fluorotoluene, 5-fluoro-o-toluamide PubChem CID: 2737374 IUPAC Name: 5-fluoro-2-methylbenzamide SMILES: CC1=C(C=C(C=C1)F)C(=O)N

PubChem CID 2737374
CAS 175278-28-1
Molecular Weight (g/mol) 153.156
MDL Number MFCD00205105
SMILES CC1=C(C=C(C=C1)F)C(=O)N
Synonym benzamide,5-fluoro-2-methyl,benzamide, 5-fluoro-2-methyl-9ci,5-fluoro-2-methyl-benzamide,5-fluoranyl-2-methyl-benzamide,5-fluoro-2-methylbenzamide,benzamide, 5-fluoro-2-methyl,2-carbamoyl-4-fluorotoluene, 5-fluoro-o-toluamide
IUPAC Name 5-fluoro-2-methylbenzamide
InChI Key VPAFHFHYJHZKSR-UHFFFAOYSA-N
Molecular Formula C8H8FNO
14

2-(4-Chlorophenyl)-3-oxopropanenitrile, 95%, Thermo Scientific™

CAS: 62538-21-0 Molecular Formula: C9H6ClNO Molecular Weight (g/mol): 179.60 MDL Number: MFCD00052669 InChI Key: DAEXXSXAEMFPHQ-UHFFFAOYNA-N Synonym: 2-4-chlorophenyl-3-oxopropanenitrile,2-4-chlorophenyl-2-cyanoacetaldehyde,usaf el-67,alpha-formyl-p-chlorophenylacetonitrile,acetonitrile, 2-p-chlorophenyl-2-formyl,benzeneacetonitrile, 4-chloro-.alpha.-formyl,3-10-00-03025 beilstein handbook reference,4-chlorophenylcyanoacetaldehyde,benzeneacetonitrile,4-chloro-a-formyl,2-formyl-2-4-chlorophenyl acetonitrile PubChem CID: 44090 IUPAC Name: 2-(4-chlorophenyl)-3-oxopropanenitrile SMILES: ClC1=CC=C(C=C1)C(C=O)C#N

PubChem CID 44090
CAS 62538-21-0
Molecular Weight (g/mol) 179.60
MDL Number MFCD00052669
SMILES ClC1=CC=C(C=C1)C(C=O)C#N
Synonym 2-4-chlorophenyl-3-oxopropanenitrile,2-4-chlorophenyl-2-cyanoacetaldehyde,usaf el-67,alpha-formyl-p-chlorophenylacetonitrile,acetonitrile, 2-p-chlorophenyl-2-formyl,benzeneacetonitrile, 4-chloro-.alpha.-formyl,3-10-00-03025 beilstein handbook reference,4-chlorophenylcyanoacetaldehyde,benzeneacetonitrile,4-chloro-a-formyl,2-formyl-2-4-chlorophenyl acetonitrile
IUPAC Name 2-(4-chlorophenyl)-3-oxopropanenitrile
InChI Key DAEXXSXAEMFPHQ-UHFFFAOYNA-N
Molecular Formula C9H6ClNO
15

[4-(Phenoxymethyl)phenyl]methanol, 97%, Thermo Scientific™

CAS: 262862-97-5 Molecular Formula: C14H14O2 Molecular Weight (g/mol): 214.264 MDL Number: MFCD09879941 InChI Key: MTQHORUPINPVTP-UHFFFAOYSA-N Synonym: 4-phenoxymethyl phenyl methanol,4-phenoxymethylphenylmethanol,4-phenoxymethylbenzyl alcohol,4-phenoxymethylphenyl-methanol,4-phenoxymethyl phenyl methan-1-ol PubChem CID: 11333367 IUPAC Name: [4-(phenoxymethyl)phenyl]methanol SMILES: C1=CC=C(C=C1)OCC2=CC=C(C=C2)CO

PubChem CID 11333367
CAS 262862-97-5
Molecular Weight (g/mol) 214.264
MDL Number MFCD09879941
SMILES C1=CC=C(C=C1)OCC2=CC=C(C=C2)CO
Synonym 4-phenoxymethyl phenyl methanol,4-phenoxymethylphenylmethanol,4-phenoxymethylbenzyl alcohol,4-phenoxymethylphenyl-methanol,4-phenoxymethyl phenyl methan-1-ol
IUPAC Name [4-(phenoxymethyl)phenyl]methanol
InChI Key MTQHORUPINPVTP-UHFFFAOYSA-N
Molecular Formula C14H14O2