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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 (224)
Naphthalenes (23)
Tetralins (20)
Phenols (17)
Anthracenes (4)
Fluorenes (2)
Phenanthrenes and derivatives (2)
Thiophenols (2)
Unsubstituted Phenols (1)

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alpha-Bromo-p-toluic acid, 97%

CAS: 6232-88-8 Molecular Formula: C8H7BrO2 Molecular Weight (g/mol): 215.05 MDL Number: MFCD00002567 InChI Key: CQQSQBRPAJSTFB-UHFFFAOYSA-N Synonym: 4-bromomethyl benzoic acid,alpha-bromo-p-toluic acid,benzoic acid, 4-bromomethyl,p-bromomethyl benzoic acid,4-carboxybenzyl bromide,4-bromomethyl-benzoic acid,a-bromo-p-toluic acid,p-carboxybenzyl bromide,p-bromomethylbenzoic acid PubChem CID: 22599 IUPAC Name: 4-(bromomethyl)benzoic acid SMILES: C1=CC(=CC=C1CBr)C(=O)O

EDGE
PubChem CID 22599
CAS 6232-88-8
Molecular Weight (g/mol) 215.05
MDL Number MFCD00002567
SMILES C1=CC(=CC=C1CBr)C(=O)O
Synonym 4-bromomethyl benzoic acid,alpha-bromo-p-toluic acid,benzoic acid, 4-bromomethyl,p-bromomethyl benzoic acid,4-carboxybenzyl bromide,4-bromomethyl-benzoic acid,a-bromo-p-toluic acid,p-carboxybenzyl bromide,p-bromomethylbenzoic acid
IUPAC Name 4-(bromomethyl)benzoic acid
InChI Key CQQSQBRPAJSTFB-UHFFFAOYSA-N
Molecular Formula C8H7BrO2
2

o-Toluenesulfonamide 98.0+%, TCI America™

CAS: 88-19-7 Molecular Formula: C7H9NO2S Molecular Weight (g/mol): 171.214 MDL Number: MFCD00007934 InChI Key: YCMLQMDWSXFTIF-UHFFFAOYSA-N Synonym: o-toluenesulfonamide,2-methylbenzene-1-sulfonamide,benzenesulfonamide, 2-methyl,2-toluenesulfonamide,o-methylbenzenesulfonamide,toluene-2-sulfonamide,ketjenflex 9,toluene-2-sulphonamide,ortho-toluenesulfonamide,2-tolylsulfonamide PubChem CID: 6924 IUPAC Name: 2-methylbenzenesulfonamide SMILES: CC1=CC=CC=C1S(=O)(=O)N

PubChem CID 6924
CAS 88-19-7
Molecular Weight (g/mol) 171.214
MDL Number MFCD00007934
SMILES CC1=CC=CC=C1S(=O)(=O)N
Synonym o-toluenesulfonamide,2-methylbenzene-1-sulfonamide,benzenesulfonamide, 2-methyl,2-toluenesulfonamide,o-methylbenzenesulfonamide,toluene-2-sulfonamide,ketjenflex 9,toluene-2-sulphonamide,ortho-toluenesulfonamide,2-tolylsulfonamide
IUPAC Name 2-methylbenzenesulfonamide
InChI Key YCMLQMDWSXFTIF-UHFFFAOYSA-N
Molecular Formula C7H9NO2S
3

4-Propoxybenzoic Acid 98.0+%, TCI America™

CAS: 5438-19-7 Molecular Formula: C10H12O3 Molecular Weight (g/mol): 180.20 MDL Number: MFCD00013989 InChI Key: GDFUWFOCYZZGQU-UHFFFAOYSA-N Synonym: p-propoxybenzoic acid,4-n-propoxybenzoic acid,benzoic acid, 4-propoxy,4-n-propyloxybenzoic acid,4-propoxy-benzoic acid,benzoic acid, p-propoxy,p-propyloxybenzoic acid,pubchem2681,4-propoxy benzoic acid,p-carboxyphenoxy propane PubChem CID: 138500 IUPAC Name: 4-propoxybenzoic acid SMILES: CCCOC1=CC=C(C=C1)C(O)=O

PubChem CID 138500
CAS 5438-19-7
Molecular Weight (g/mol) 180.20
MDL Number MFCD00013989
SMILES CCCOC1=CC=C(C=C1)C(O)=O
Synonym p-propoxybenzoic acid,4-n-propoxybenzoic acid,benzoic acid, 4-propoxy,4-n-propyloxybenzoic acid,4-propoxy-benzoic acid,benzoic acid, p-propoxy,p-propyloxybenzoic acid,pubchem2681,4-propoxy benzoic acid,p-carboxyphenoxy propane
IUPAC Name 4-propoxybenzoic acid
InChI Key GDFUWFOCYZZGQU-UHFFFAOYSA-N
Molecular Formula C10H12O3
4

3-tert-Butylaniline 98.0+%, TCI America™

CAS: 5369-19-7 Molecular Formula: C10H15N Molecular Weight (g/mol): 149.24 MDL Number: MFCD00125078 InChI Key: DPKTVUKEPNBABS-UHFFFAOYSA-N Synonym: 3-tert-butyl aniline,3-tert-butylbenzenamine,benzenamine, 3-1,1-dimethylethyl,3-t-butyl aniline,3-tert-butyl-phenylamine,3-tert-butyl phenylamine,3-tert-butylphenyl amine,m-t-butylaniline,3-t-butylaniline,m-tert-butylaniline PubChem CID: 79334 IUPAC Name: 3-tert-butylaniline SMILES: CC(C)(C)C1=CC=CC(N)=C1

PubChem CID 79334
CAS 5369-19-7
Molecular Weight (g/mol) 149.24
MDL Number MFCD00125078
SMILES CC(C)(C)C1=CC=CC(N)=C1
Synonym 3-tert-butyl aniline,3-tert-butylbenzenamine,benzenamine, 3-1,1-dimethylethyl,3-t-butyl aniline,3-tert-butyl-phenylamine,3-tert-butyl phenylamine,3-tert-butylphenyl amine,m-t-butylaniline,3-t-butylaniline,m-tert-butylaniline
IUPAC Name 3-tert-butylaniline
InChI Key DPKTVUKEPNBABS-UHFFFAOYSA-N
Molecular Formula C10H15N
5

m-Toluenethiol 98.0+%, TCI America™

CAS: 108-40-7 Molecular Formula: C7H8S Molecular Weight (g/mol): 124.20 MDL Number: MFCD00004843 InChI Key: WRXOZRLZDJAYDR-UHFFFAOYSA-N Synonym: m-thiocresol,m-toluenethiol,3-methylthiophenol,3-thiocresol,benzenethiol, 3-methyl,m-methylbenzenethiol,m-methylthiophenol,3-mercaptotoluene,m-tolylmercaptan,m-mercaptotoluene PubChem CID: 7930 IUPAC Name: 3-methylbenzene-1-thiol SMILES: CC1=CC=CC(S)=C1

PubChem CID 7930
CAS 108-40-7
Molecular Weight (g/mol) 124.20
MDL Number MFCD00004843
SMILES CC1=CC=CC(S)=C1
Synonym m-thiocresol,m-toluenethiol,3-methylthiophenol,3-thiocresol,benzenethiol, 3-methyl,m-methylbenzenethiol,m-methylthiophenol,3-mercaptotoluene,m-tolylmercaptan,m-mercaptotoluene
IUPAC Name 3-methylbenzene-1-thiol
InChI Key WRXOZRLZDJAYDR-UHFFFAOYSA-N
Molecular Formula C7H8S
6

5-Benzyloxy-2-bromo-4-methoxybenzoic Acid 97.0+%, TCI America™

CAS: 24958-42-7 Molecular Formula: C15H13BrO4 Molecular Weight (g/mol): 337.17 MDL Number: MFCD03695499 InChI Key: FBTDEMXQQIWHKX-UHFFFAOYSA-N Synonym: 5-Benzyloxy-2-bromo-p-anisic Acid PubChem CID: 11056839 IUPAC Name: 5-(benzyloxy)-2-bromo-4-methoxybenzoic acid SMILES: COC1=C(OCC2=CC=CC=C2)C=C(C(O)=O)C(Br)=C1

PubChem CID 11056839
CAS 24958-42-7
Molecular Weight (g/mol) 337.17
MDL Number MFCD03695499
SMILES COC1=C(OCC2=CC=CC=C2)C=C(C(O)=O)C(Br)=C1
Synonym 5-Benzyloxy-2-bromo-p-anisic Acid
IUPAC Name 5-(benzyloxy)-2-bromo-4-methoxybenzoic acid
InChI Key FBTDEMXQQIWHKX-UHFFFAOYSA-N
Molecular Formula C15H13BrO4
7

Isophthalaldehyde 98.0+%, TCI America™

CAS: 626-19-7 Molecular Formula: C8H6O2 Molecular Weight (g/mol): 134.134 MDL Number: MFCD00003372 InChI Key: IZALUMVGBVKPJD-UHFFFAOYSA-N Synonym: isophthalaldehyde,m-phthalaldehyde,1,3-benzenedicarboxaldehyde,1,3-benzenedialdehyde,isophtaldehydes,isophthaldehyde,isophthaldialdehyde,isophtaldehydes french,isophthalic dicarboxaldehyde,unii-lu162b2n9x PubChem CID: 34777 IUPAC Name: benzene-1,3-dicarbaldehyde SMILES: C1=CC(=CC(=C1)C=O)C=O

PubChem CID 34777
CAS 626-19-7
Molecular Weight (g/mol) 134.134
MDL Number MFCD00003372
SMILES C1=CC(=CC(=C1)C=O)C=O
Synonym isophthalaldehyde,m-phthalaldehyde,1,3-benzenedicarboxaldehyde,1,3-benzenedialdehyde,isophtaldehydes,isophthaldehyde,isophthaldialdehyde,isophtaldehydes french,isophthalic dicarboxaldehyde,unii-lu162b2n9x
IUPAC Name benzene-1,3-dicarbaldehyde
InChI Key IZALUMVGBVKPJD-UHFFFAOYSA-N
Molecular Formula C8H6O2
8

4-Bromo-2-fluorobiphenyl 99.0+%, TCI America™

CAS: 41604-19-7 Molecular Formula: C12H8BrF Molecular Weight (g/mol): 251.10 MDL Number: MFCD00051716 InChI Key: HTRNHWBOBYFTQF-UHFFFAOYSA-N Synonym: 4-bromo-2-fluorobiphenyl,4-bromo-2-fluoro-1,1'-biphenyl,2-fluoro-4-bromo biphenyl,1,1'-biphenyl, 4-bromo-2-fluoro,4-bromo-2-fluorodiphenyl,4-bromo-2-fluoro-1,1-biphenyl,4-bromo-2-fluoro biphenyl,pubchem2652,acmc-209jkv,2-fluoro-4-bromobiphenyl PubChem CID: 521063 IUPAC Name: 4-bromo-2-fluoro-1,1'-biphenyl SMILES: FC1=CC(Br)=CC=C1C1=CC=CC=C1

PubChem CID 521063
CAS 41604-19-7
Molecular Weight (g/mol) 251.10
MDL Number MFCD00051716
SMILES FC1=CC(Br)=CC=C1C1=CC=CC=C1
Synonym 4-bromo-2-fluorobiphenyl,4-bromo-2-fluoro-1,1'-biphenyl,2-fluoro-4-bromo biphenyl,1,1'-biphenyl, 4-bromo-2-fluoro,4-bromo-2-fluorodiphenyl,4-bromo-2-fluoro-1,1-biphenyl,4-bromo-2-fluoro biphenyl,pubchem2652,acmc-209jkv,2-fluoro-4-bromobiphenyl
IUPAC Name 4-bromo-2-fluoro-1,1'-biphenyl
InChI Key HTRNHWBOBYFTQF-UHFFFAOYSA-N
Molecular Formula C12H8BrF
9

3-Iodo-4-methoxybenzoic Acid 97.0+%, TCI America™

CAS: 68507-19-7 Molecular Formula: C8H7IO3 Molecular Weight (g/mol): 278.045 MDL Number: MFCD00017347 InChI Key: HNJSYSWRPCCSQI-UHFFFAOYSA-N Synonym: 3-iodo-4-methoxy-benzoic acid,3-iodo-p-anisic acid,benzoic acid, 3-iodo-4-methoxy,3-iodo-4-methoxybenzoicacid,pubchem4973,acmc-209o3r,akos bbb/204,benzoic acid,3-iodo-4-methoxy,3-iodo-4-methoxybenzoic acid PubChem CID: 624158 IUPAC Name: 3-iodo-4-methoxybenzoic acid SMILES: COC1=C(C=C(C=C1)C(=O)O)I

PubChem CID 624158
CAS 68507-19-7
Molecular Weight (g/mol) 278.045
MDL Number MFCD00017347
SMILES COC1=C(C=C(C=C1)C(=O)O)I
Synonym 3-iodo-4-methoxy-benzoic acid,3-iodo-p-anisic acid,benzoic acid, 3-iodo-4-methoxy,3-iodo-4-methoxybenzoicacid,pubchem4973,acmc-209o3r,akos bbb/204,benzoic acid,3-iodo-4-methoxy,3-iodo-4-methoxybenzoic acid
IUPAC Name 3-iodo-4-methoxybenzoic acid
InChI Key HNJSYSWRPCCSQI-UHFFFAOYSA-N
Molecular Formula C8H7IO3
10

4-Hydroxy-3-nitrophenylarsonic Acid 98.0+%, TCI America™

CAS: 121-19-7 Molecular Formula: C6H6AsNO6 Molecular Weight (g/mol): 263.037 MDL Number: MFCD00007112 InChI Key: XMVJITFPVVRMHC-UHFFFAOYSA-N Synonym: roxarsone,3-nitro,ristat,4-hydroxy-3-nitrobenzenearsonic acid,aklomix-3,roxarson,ren-o-sal,3-nitro-10,3n4hpa,nitrophenolarsonic acid PubChem CID: 5104 ChEBI: CHEBI:35817 IUPAC Name: (4-hydroxy-3-nitrophenyl)arsonic acid SMILES: C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O

PubChem CID 5104
CAS 121-19-7
Molecular Weight (g/mol) 263.037
ChEBI CHEBI:35817
MDL Number MFCD00007112
SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O
Synonym roxarsone,3-nitro,ristat,4-hydroxy-3-nitrobenzenearsonic acid,aklomix-3,roxarson,ren-o-sal,3-nitro-10,3n4hpa,nitrophenolarsonic acid
IUPAC Name (4-hydroxy-3-nitrophenyl)arsonic acid
InChI Key XMVJITFPVVRMHC-UHFFFAOYSA-N
Molecular Formula C6H6AsNO6
11

7-Methoxy-1-tetralone 98.0+%, TCI America™

CAS: 6836-19-7 Molecular Formula: C11H12O2 Molecular Weight (g/mol): 176.215 MDL Number: MFCD00001696 InChI Key: GABLTKRIYDNDIN-UHFFFAOYSA-N Synonym: 7-methoxy-1-tetralone,7-methoxyl-1-tetralone,7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one,7-methoxy-3,4-dihydronaphthalen-1 2h-one,1 2h-naphthalenone, 3,4-dihydro-7-methoxy,7-methoxytetralin-1-one,3,4-dihydro-7-methoxy-1 2h-naphthalenone,7-methoxy-2,3,4-trihydronaphthalen-1-one,7-methoxytetralone,7-methoxy-tetralone PubChem CID: 81276 IUPAC Name: 7-methoxy-3,4-dihydro-2H-naphthalen-1-one SMILES: COC1=CC2=C(CCCC2=O)C=C1

PubChem CID 81276
CAS 6836-19-7
Molecular Weight (g/mol) 176.215
MDL Number MFCD00001696
SMILES COC1=CC2=C(CCCC2=O)C=C1
Synonym 7-methoxy-1-tetralone,7-methoxyl-1-tetralone,7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one,7-methoxy-3,4-dihydronaphthalen-1 2h-one,1 2h-naphthalenone, 3,4-dihydro-7-methoxy,7-methoxytetralin-1-one,3,4-dihydro-7-methoxy-1 2h-naphthalenone,7-methoxy-2,3,4-trihydronaphthalen-1-one,7-methoxytetralone,7-methoxy-tetralone
IUPAC Name 7-methoxy-3,4-dihydro-2H-naphthalen-1-one
InChI Key GABLTKRIYDNDIN-UHFFFAOYSA-N
Molecular Formula C11H12O2
12

4-Fluoro-3-(trifluoromethyl)benzonitrile 98.0+%, TCI America™

CAS: 67515-59-7 Molecular Formula: C8H3F4N Molecular Weight (g/mol): 189.113 MDL Number: MFCD00061284 InChI Key: CQZQCORFYSSCFY-UHFFFAOYSA-N Synonym: 4-fluoro-3-trifluoromethyl benzonitrile,5-cyano-2-fluorobenzotrifluoride,4-fluoro-3-trifluoromethyl-benzonitrile,4-fluoro-3-trifluoromethyl benzenecarbonitrile,alpha,alpha,alpha,4-tetrafluoro-m-tolunitrile,3-trifluoromethyl-4-fluorobenzonitrile,benzonitrile, 4-fluoro-3-trifluoromethyl,pubchem2743 PubChem CID: 144255 IUPAC Name: 4-fluoro-3-(trifluoromethyl)benzonitrile SMILES: C1=CC(=C(C=C1C#N)C(F)(F)F)F

PubChem CID 144255
CAS 67515-59-7
Molecular Weight (g/mol) 189.113
MDL Number MFCD00061284
SMILES C1=CC(=C(C=C1C#N)C(F)(F)F)F
Synonym 4-fluoro-3-trifluoromethyl benzonitrile,5-cyano-2-fluorobenzotrifluoride,4-fluoro-3-trifluoromethyl-benzonitrile,4-fluoro-3-trifluoromethyl benzenecarbonitrile,alpha,alpha,alpha,4-tetrafluoro-m-tolunitrile,3-trifluoromethyl-4-fluorobenzonitrile,benzonitrile, 4-fluoro-3-trifluoromethyl,pubchem2743
IUPAC Name 4-fluoro-3-(trifluoromethyl)benzonitrile
InChI Key CQZQCORFYSSCFY-UHFFFAOYSA-N
Molecular Formula C8H3F4N
13
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4-Fluorophenylacetone, 99%

CAS: 459-03-0 Molecular Formula: C9H9FO Molecular Weight (g/mol): 152.17 MDL Number: MFCD00000362 InChI Key: ZUEKIIWSVFBTCM-UHFFFAOYSA-N Synonym: 4-fluorophenylacetone,4-fluorophenyl acetone,1-4-fluorophenyl propan-2-one,1-4-fluorophenyl acetone,1-4-fluorophenyl-2-propanone,2-propanone, 1-4-fluorophenyl,p-fluorophenyl acetone,1-acetonyl-4-fluorobenzene,1-4-fluoro-phenyl-propan-2-one PubChem CID: 521187 IUPAC Name: 1-(4-fluorophenyl)propan-2-one SMILES: CC(=O)CC1=CC=C(F)C=C1

PubChem CID 521187
CAS 459-03-0
Molecular Weight (g/mol) 152.17
MDL Number MFCD00000362
SMILES CC(=O)CC1=CC=C(F)C=C1
Synonym 4-fluorophenylacetone,4-fluorophenyl acetone,1-4-fluorophenyl propan-2-one,1-4-fluorophenyl acetone,1-4-fluorophenyl-2-propanone,2-propanone, 1-4-fluorophenyl,p-fluorophenyl acetone,1-acetonyl-4-fluorobenzene,1-4-fluoro-phenyl-propan-2-one
IUPAC Name 1-(4-fluorophenyl)propan-2-one
InChI Key ZUEKIIWSVFBTCM-UHFFFAOYSA-N
Molecular Formula C9H9FO
14
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N-Benzyl-N-phenylhydrazine hydrochloride, 98+%

CAS: 5705-15-7 Molecular Formula: C13H15ClN2 Molecular Weight (g/mol): 234.73 MDL Number: MFCD00050690 InChI Key: JTYLHYOCBGPMNO-UHFFFAOYSA-N Synonym: 1-benzyl-1-phenylhydrazine hydrochloride,n-benzyl-n-phenylhydrazine hydrochloride,usaf ek-1666,hydrazine, 1-phenyl-1-phenylmethyl-, monohydrochloride,alpha-benzyl-alpha-phenylhydrazine hydrochloride,n-benzyl-n-phenylhydrazinium 1+ chloride,hydrazine, 1-benzyl-1-phenyl-, hydrochloride,1-benzyl-1-phenylhydrazine hydrochloride van,hydrazine, 1-phenyl-1-phenylmethyl-, hydrochloride 1:1,acmc-209lvq PubChem CID: 79785 IUPAC Name: 1-benzyl-1-phenylhydrazine;hydrochloride SMILES: [H+].[Cl-].NN(CC1=CC=CC=C1)C1=CC=CC=C1

PubChem CID 79785
CAS 5705-15-7
Molecular Weight (g/mol) 234.73
MDL Number MFCD00050690
SMILES [H+].[Cl-].NN(CC1=CC=CC=C1)C1=CC=CC=C1
Synonym 1-benzyl-1-phenylhydrazine hydrochloride,n-benzyl-n-phenylhydrazine hydrochloride,usaf ek-1666,hydrazine, 1-phenyl-1-phenylmethyl-, monohydrochloride,alpha-benzyl-alpha-phenylhydrazine hydrochloride,n-benzyl-n-phenylhydrazinium 1+ chloride,hydrazine, 1-benzyl-1-phenyl-, hydrochloride,1-benzyl-1-phenylhydrazine hydrochloride van,hydrazine, 1-phenyl-1-phenylmethyl-, hydrochloride 1:1,acmc-209lvq
IUPAC Name 1-benzyl-1-phenylhydrazine;hydrochloride
InChI Key JTYLHYOCBGPMNO-UHFFFAOYSA-N
Molecular Formula C13H15ClN2
15

Methyl 4-Bromo-3-methylbenzoate 97.0+%, TCI America™

CAS: 148547-19-7 Molecular Formula: C9H9BrO2 Molecular Weight (g/mol): 229.073 MDL Number: MFCD00673014 InChI Key: GTZTYNPAPQKIIR-UHFFFAOYSA-N Synonym: 4-bromo-3-methylbenzoic acid methyl ester,methyl4-bromo-3-methylbenzoate,methyl 4-bromo-m-toluate,4-bromo-3-methyl-benzoic acid methyl ester,methyl 4-bromo-3-methyl-benzoate,4-bromo-m-toluic acid methyl ester,benzoic acid, 4-bromo-3-methyl-, methyl ester,2-bromo-5-methoxycarbonyl toluene,3-methyl-4-bromobenzoic acid methyl ester,pubchem3970 PubChem CID: 3294148 IUPAC Name: methyl 4-bromo-3-methylbenzoate SMILES: CC1=C(C=CC(=C1)C(=O)OC)Br

PubChem CID 3294148
CAS 148547-19-7
Molecular Weight (g/mol) 229.073
MDL Number MFCD00673014
SMILES CC1=C(C=CC(=C1)C(=O)OC)Br
Synonym 4-bromo-3-methylbenzoic acid methyl ester,methyl4-bromo-3-methylbenzoate,methyl 4-bromo-m-toluate,4-bromo-3-methyl-benzoic acid methyl ester,methyl 4-bromo-3-methyl-benzoate,4-bromo-m-toluic acid methyl ester,benzoic acid, 4-bromo-3-methyl-, methyl ester,2-bromo-5-methoxycarbonyl toluene,3-methyl-4-bromobenzoic acid methyl ester,pubchem3970
IUPAC Name methyl 4-bromo-3-methylbenzoate
InChI Key GTZTYNPAPQKIIR-UHFFFAOYSA-N
Molecular Formula C9H9BrO2