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Benzene and substituted derivatives

Benzene is an aromatic organic molecule composed of six carbon atoms and six hydrogen atoms that form a ring. Includes substituted derivative compounds.
Hydroxybenzoic Acid Derivatives (4,811)
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Fluorobenzenes (1,550)
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1 2-Dihalobenzenes (2)
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Sodium Salicylate (Small Crystals, Free Flowing/USP), Fisher Chemical™

CAS: 54-21-7 Molecular Formula: C7H5NaO3 Molecular Weight (g/mol): 160.104 MDL Number: MFCD00002440 InChI Key: ABBQHOQBGMUPJH-UHFFFAOYSA-M Synonym: sodium salicylate,sodium 2-hydroxybenzoate,salsonin,clin,enterosalicyl,enterosalil,entrosalyl,glutosalyl,kerasalicyl,magsalyl PubChem CID: 16760658 ChEBI: CHEBI:9180 IUPAC Name: sodium;2-hydroxybenzoate SMILES: C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]

EDGE
PubChem CID 16760658
CAS 54-21-7
Molecular Weight (g/mol) 160.104
ChEBI CHEBI:9180
MDL Number MFCD00002440
SMILES C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]
Synonym sodium salicylate,sodium 2-hydroxybenzoate,salsonin,clin,enterosalicyl,enterosalil,entrosalyl,glutosalyl,kerasalicyl,magsalyl
IUPAC Name sodium;2-hydroxybenzoate
InChI Key ABBQHOQBGMUPJH-UHFFFAOYSA-M
Molecular Formula C7H5NaO3
2

Acetylsalicylic acid, 99%, Thermo Scientific Chemicals

CAS: 50-78-2 Molecular Formula: C9H8O4 Molecular Weight (g/mol): 180.16 MDL Number: MFCD00002430 InChI Key: BSYNRYMUTXBXSQ-UHFFFAOYSA-N Synonym: aspirin,acetylsalicylic acid,2-acetoxybenzoic acid,2-acetyloxy benzoic acid,acetylsalicylate,o-acetylsalicylic acid,o-acetoxybenzoic acid,acylpyrin,polopiryna,easprin PubChem CID: 2244 ChEBI: CHEBI:15365 IUPAC Name: 2-acetyloxybenzoic acid SMILES: CC(=O)OC1=CC=CC=C1C(O)=O

PubChem CID 2244
CAS 50-78-2
Molecular Weight (g/mol) 180.16
ChEBI CHEBI:15365
MDL Number MFCD00002430
SMILES CC(=O)OC1=CC=CC=C1C(O)=O
Synonym aspirin,acetylsalicylic acid,2-acetoxybenzoic acid,2-acetyloxy benzoic acid,acetylsalicylate,o-acetylsalicylic acid,o-acetoxybenzoic acid,acylpyrin,polopiryna,easprin
IUPAC Name 2-acetyloxybenzoic acid
InChI Key BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Molecular Formula C9H8O4
3

Salicylic acid, sodium salt, 99+%, Thermo Scientific Chemicals

CAS: 54-21-7 Molecular Formula: C7H5NaO3 Molecular Weight (g/mol): 160.104 MDL Number: MFCD00002440 InChI Key: ABBQHOQBGMUPJH-UHFFFAOYSA-M Synonym: sodium salicylate,sodium 2-hydroxybenzoate,salsonin,clin,enterosalicyl,enterosalil,entrosalyl,glutosalyl,kerasalicyl,magsalyl PubChem CID: 16760658 ChEBI: CHEBI:9180 IUPAC Name: sodium;2-hydroxybenzoate SMILES: C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]

PubChem CID 16760658
CAS 54-21-7
Molecular Weight (g/mol) 160.104
ChEBI CHEBI:9180
MDL Number MFCD00002440
SMILES C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]
Synonym sodium salicylate,sodium 2-hydroxybenzoate,salsonin,clin,enterosalicyl,enterosalil,entrosalyl,glutosalyl,kerasalicyl,magsalyl
IUPAC Name sodium;2-hydroxybenzoate
InChI Key ABBQHOQBGMUPJH-UHFFFAOYSA-M
Molecular Formula C7H5NaO3
4
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Benzyl Alcohol (NF), Fisher Chemical™

CAS: 100-51-6 Molecular Formula: C7H8O Molecular Weight (g/mol): 108.14 MDL Number: MFCD00004599,MFCD03792087 InChI Key: WVDDGKGOMKODPV-UHFFFAOYSA-N Synonym: benzyl alcohol,benzenemethanol,phenylcarbinol,benzoyl alcohol,hydroxytoluene,benzenecarbinol,phenylmethyl alcohol,alpha-toluenol,hydroxymethyl benzene,benzylalcohol PubChem CID: 244 ChEBI: CHEBI:17987 IUPAC Name: phenylmethanol SMILES: OCC1=CC=CC=C1

PubChem CID 244
CAS 100-51-6
Molecular Weight (g/mol) 108.14
ChEBI CHEBI:17987
MDL Number MFCD00004599,MFCD03792087
SMILES OCC1=CC=CC=C1
Synonym benzyl alcohol,benzenemethanol,phenylcarbinol,benzoyl alcohol,hydroxytoluene,benzenecarbinol,phenylmethyl alcohol,alpha-toluenol,hydroxymethyl benzene,benzylalcohol
IUPAC Name phenylmethanol
InChI Key WVDDGKGOMKODPV-UHFFFAOYSA-N
Molecular Formula C7H8O
5

Veratrole, Spectrum™ Chemical
SDP

CAS: 91-16-7

CAS 91-16-7
6

Triclosan, Spectrum™ Chemical
SDP

CAS: 3380-34-5

CAS 3380-34-5
7
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p-Dimethylaminobenzaldehyde (Certified ACS), Fisher Chemical™

CAS: 100-10-7 Molecular Formula: C9H11NO Molecular Weight (g/mol): 149.19 MDL Number: MFCD00003381 InChI Key: BGNGWHSBYQYVRX-UHFFFAOYSA-N Synonym: 4-dimethylamino benzaldehyde,p-dimethylaminobenzaldehyde,ehrlich's reagent,p-formyldimethylaniline,benzaldehyde, 4-dimethylamino,p-dimethylamino benzaldehyde,p-formyl-n,n-dimethylaniline,n,n-dimethyl-p-aminobenzaldehyde,p-n,n-dimethylamino benzaldehyde,4-dimethylaminobenzenecarbonal PubChem CID: 7479 IUPAC Name: 4-(dimethylamino)benzaldehyde SMILES: CN(C)C1=CC=C(C=O)C=C1

PubChem CID 7479
CAS 100-10-7
Molecular Weight (g/mol) 149.19
MDL Number MFCD00003381
SMILES CN(C)C1=CC=C(C=O)C=C1
Synonym 4-dimethylamino benzaldehyde,p-dimethylaminobenzaldehyde,ehrlich's reagent,p-formyldimethylaniline,benzaldehyde, 4-dimethylamino,p-dimethylamino benzaldehyde,p-formyl-n,n-dimethylaniline,n,n-dimethyl-p-aminobenzaldehyde,p-n,n-dimethylamino benzaldehyde,4-dimethylaminobenzenecarbonal
IUPAC Name 4-(dimethylamino)benzaldehyde
InChI Key BGNGWHSBYQYVRX-UHFFFAOYSA-N
Molecular Formula C9H11NO
8

Niclosamide, 97+%, Thermo Scientific Chemicals

CAS: 50-65-7 Molecular Formula: C13H8Cl2N2O4 Molecular Weight (g/mol): 327.12 MDL Number: MFCD00057597 InChI Key: RJMUSRYZPJIFPJ-UHFFFAOYSA-N Synonym: niclosamide,5-chloro-n-2-chloro-4-nitrophenyl-2-hydroxybenzamide,niclocide,bayluscid,phenasal,tredemine,fenasal,yomesan,dichlosale,helmiantin PubChem CID: 4477 IUPAC Name: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide SMILES: OC1=CC=C(Cl)C=C1C(=O)NC1=CC=C(C=C1Cl)[N+]([O-])=O

PubChem CID 4477
CAS 50-65-7
Molecular Weight (g/mol) 327.12
MDL Number MFCD00057597
SMILES OC1=CC=C(Cl)C=C1C(=O)NC1=CC=C(C=C1Cl)[N+]([O-])=O
Synonym niclosamide,5-chloro-n-2-chloro-4-nitrophenyl-2-hydroxybenzamide,niclocide,bayluscid,phenasal,tredemine,fenasal,yomesan,dichlosale,helmiantin
IUPAC Name 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
InChI Key RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Molecular Formula C13H8Cl2N2O4
9

Benzopinacole, 98%, Thermo Scientific Chemicals

CAS: 464-72-2 Molecular Formula: C26H22O2 Molecular Weight (g/mol): 366.45 MDL Number: MFCD00004448 InChI Key: MFEWNFVBWPABCX-UHFFFAOYSA-N Synonym: benzopinacol,benzopinacole,benzopinacone,benzpinacol,benzpinacone,tetraphenylethylene glycol,tetraphenyl-1,2-ethanediol,benzophenone pinacol,1,1,2,2-tetraphenyl-1,2-ethanediol,1,2-ethanediol, 1,1,2,2-tetraphenyl PubChem CID: 94766 IUPAC Name: 1,1,2,2-tetraphenylethane-1,2-diol SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O

PubChem CID 94766
CAS 464-72-2
Molecular Weight (g/mol) 366.45
MDL Number MFCD00004448
SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
Synonym benzopinacol,benzopinacole,benzopinacone,benzpinacol,benzpinacone,tetraphenylethylene glycol,tetraphenyl-1,2-ethanediol,benzophenone pinacol,1,1,2,2-tetraphenyl-1,2-ethanediol,1,2-ethanediol, 1,1,2,2-tetraphenyl
IUPAC Name 1,1,2,2-tetraphenylethane-1,2-diol
InChI Key MFEWNFVBWPABCX-UHFFFAOYSA-N
Molecular Formula C26H22O2
10

Ambrisentan, Thermo Scientific Chemicals

CAS: 177036-94-1 Molecular Formula: C22H22N2O4 Molecular Weight (g/mol): 378.43 InChI Key: OUJTZYPIHDYQMC-UHFFFAOYNA-N IUPAC Name: 2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid SMILES: COC(C(OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

CAS 177036-94-1
Molecular Weight (g/mol) 378.43
SMILES COC(C(OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
IUPAC Name 2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
InChI Key OUJTZYPIHDYQMC-UHFFFAOYNA-N
Molecular Formula C22H22N2O4
11

Diflunisal, Thermo Scientific Chemicals

CAS: 22494-42-4 Molecular Formula: C13H8F2O3 Molecular Weight (g/mol): 250.20 MDL Number: MFCD00057834 InChI Key: HUPFGZXOMWLGNK-UHFFFAOYSA-N Synonym: diflunisal,dolobid,dolobis,fluniget,flovacil,fluodonil,adomal,flustar,5-2,4-difluorophenyl salicylic acid,diflunisalum PubChem CID: 3059 ChEBI: CHEBI:39669 IUPAC Name: 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid SMILES: OC(=O)C1=CC(=CC=C1O)C1=CC=C(F)C=C1F

PubChem CID 3059
CAS 22494-42-4
Molecular Weight (g/mol) 250.20
ChEBI CHEBI:39669
MDL Number MFCD00057834
SMILES OC(=O)C1=CC(=CC=C1O)C1=CC=C(F)C=C1F
Synonym diflunisal,dolobid,dolobis,fluniget,flovacil,fluodonil,adomal,flustar,5-2,4-difluorophenyl salicylic acid,diflunisalum
IUPAC Name 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
InChI Key HUPFGZXOMWLGNK-UHFFFAOYSA-N
Molecular Formula C13H8F2O3
12

Methylparaben, Spectrum™ Chemical
SDP

CAS: 99-76-3

CAS 99-76-3
13

4'-Ethoxyacetanilide, 97%, Thermo Scientific Chemicals

CAS: 62-44-2 Molecular Formula: C10H13NO2 Molecular Weight (g/mol): 179.219 MDL Number: MFCD00009094 InChI Key: CPJSUEIXXCENMM-UHFFFAOYSA-N Synonym: phenacetin,acetophenetidin,n-4-ethoxyphenyl acetamide,acetphenetidin,acetophenetidine,acetophenetin,phenacetine,p-acetophenetidide,contradouleur,achrocidin PubChem CID: 4754 ChEBI: CHEBI:8050 IUPAC Name: N-(4-ethoxyphenyl)acetamide SMILES: CCOC1=CC=C(C=C1)NC(=O)C

PubChem CID 4754
CAS 62-44-2
Molecular Weight (g/mol) 179.219
ChEBI CHEBI:8050
MDL Number MFCD00009094
SMILES CCOC1=CC=C(C=C1)NC(=O)C
Synonym phenacetin,acetophenetidin,n-4-ethoxyphenyl acetamide,acetphenetidin,acetophenetidine,acetophenetin,phenacetine,p-acetophenetidide,contradouleur,achrocidin
IUPAC Name N-(4-ethoxyphenyl)acetamide
InChI Key CPJSUEIXXCENMM-UHFFFAOYSA-N
Molecular Formula C10H13NO2
14

Bambuterol hydrochloride, Thermo Scientific Chemicals

CAS: 81732-46-9 Molecular Formula: C18H30ClN3O5 Molecular Weight (g/mol): 403.90 MDL Number: MFCD03427293 InChI Key: LBARATORRVNNQM-UHFFFAOYNA-N IUPAC Name: hydrogen 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate chloride SMILES: [H+].[Cl-].CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C

CAS 81732-46-9
Molecular Weight (g/mol) 403.90
MDL Number MFCD03427293
SMILES [H+].[Cl-].CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C
IUPAC Name hydrogen 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate chloride
InChI Key LBARATORRVNNQM-UHFFFAOYNA-N
Molecular Formula C18H30ClN3O5
15

Thiamphenicol, 98%, Thermo Scientific Chemicals

CAS: 15318-45-3 Molecular Formula: C12H15ClNO5S Molecular Weight (g/mol): 356.22 InChI Key: OTVAEFIXJLOWRX-NXEZZACHSA-N Synonym: thiamphenicol,thiophenicol,thiamcol,+-thiamphenicol,raceophenidol,thiocymetin,dextrosulphenidol,thiamphenicolum,d-thiocymetin,d-thiophenicol PubChem CID: 27200 ChEBI: CHEBI:32215 IUPAC Name: 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O

PubChem CID 27200
CAS 15318-45-3
Molecular Weight (g/mol) 356.22
ChEBI CHEBI:32215
SMILES CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O
Synonym thiamphenicol,thiophenicol,thiamcol,+-thiamphenicol,raceophenidol,thiocymetin,dextrosulphenidol,thiamphenicolum,d-thiocymetin,d-thiophenicol
IUPAC Name 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
InChI Key OTVAEFIXJLOWRX-NXEZZACHSA-N
Molecular Formula C12H15ClNO5S