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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.
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1
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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
2
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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
3

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
4

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
5
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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
6

Bifonazole, 98%, Thermo Scientific™

CAS: 60628-96-8 Molecular Formula: C22H18N2 Molecular Weight (g/mol): 310.39 InChI Key: OCAPBUJLXMYKEJ-UHFFFAOYSA-N Synonym: bifonazole,mycospor,trifonazole,bifonazol,bifonazolum,amycor,azolmen,bifonazol inn-spanish,bifonazolum inn-latin,1-4-biphenylyl phenylmethyl-1h-imidazole PubChem CID: 2378 ChEBI: CHEBI:78692 IUPAC Name: 1-[phenyl-(4-phenylphenyl)methyl]imidazole SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4

PubChem CID 2378
CAS 60628-96-8
Molecular Weight (g/mol) 310.39
ChEBI CHEBI:78692
SMILES C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4
Synonym bifonazole,mycospor,trifonazole,bifonazol,bifonazolum,amycor,azolmen,bifonazol inn-spanish,bifonazolum inn-latin,1-4-biphenylyl phenylmethyl-1h-imidazole
IUPAC Name 1-[phenyl-(4-phenylphenyl)methyl]imidazole
InChI Key OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Molecular Formula C22H18N2
7
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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
8
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Dinitrodurene, 97%, Thermo Scientific™

CAS: 5465-13-4 InChI Key: AEPQXGFMAZTUEA-UHFFFAOYSA-N Synonym: 1,2,4,5-tetramethyl-3,6-dinitro-benzene,dinitrotrodurene,3,2,4,5-tetramethylbenzene,2,3,5,6-tetramethyl-p-dinitrobenzene,1,4,5-tetramethyl-3,6-dinitrobenzene,benzene,2,4,5-tetramethyl-3,6-dinitro,1,4-dinitro-2,3,5,6-tetramethylbenzene 97+% PubChem CID: 79593 IUPAC Name: 1,2,4,5-tetramethyl-3,6-dinitrobenzene SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])C

PubChem CID 79593
CAS 5465-13-4
SMILES CC1=C(C(=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])C
Synonym 1,2,4,5-tetramethyl-3,6-dinitro-benzene,dinitrotrodurene,3,2,4,5-tetramethylbenzene,2,3,5,6-tetramethyl-p-dinitrobenzene,1,4,5-tetramethyl-3,6-dinitrobenzene,benzene,2,4,5-tetramethyl-3,6-dinitro,1,4-dinitro-2,3,5,6-tetramethylbenzene 97+%
IUPAC Name 1,2,4,5-tetramethyl-3,6-dinitrobenzene
InChI Key AEPQXGFMAZTUEA-UHFFFAOYSA-N
9

Lilolidine, 98%, Thermo Scientific™

CAS: 5840-01-7 Molecular Formula: C11H11N Molecular Weight (g/mol): 157.21 InChI Key: QCCKSFHMARIKSK-UHFFFAOYSA-N

CAS 5840-01-7
Molecular Weight (g/mol) 157.21
InChI Key QCCKSFHMARIKSK-UHFFFAOYSA-N
Molecular Formula C11H11N
10
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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
11
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m-Acetotoluidide, Thermo Scientific™

CAS: 537-92-8 Molecular Formula: C9H11NO Molecular Weight (g/mol): 149.19 MDL Number: MFCD00014962 InChI Key: ALMHSXDYCFOZQD-UHFFFAOYSA-N Synonym: 3'-methylacetanilide,n-acetyl-m-toluidine,m-acetotoluidide,3-methylacetanilide,n-3-methylphenyl acetamide,m-acetotoluide,3-acetamidotoluene,n-m-tolylacetamide,m-methylacetanilide,aceto-m-aminotoluene PubChem CID: 10843 IUPAC Name: N-(3-methylphenyl)acetamide SMILES: CC1=CC(=CC=C1)NC(=O)C

PubChem CID 10843
CAS 537-92-8
Molecular Weight (g/mol) 149.19
MDL Number MFCD00014962
SMILES CC1=CC(=CC=C1)NC(=O)C
Synonym 3'-methylacetanilide,n-acetyl-m-toluidine,m-acetotoluidide,3-methylacetanilide,n-3-methylphenyl acetamide,m-acetotoluide,3-acetamidotoluene,n-m-tolylacetamide,m-methylacetanilide,aceto-m-aminotoluene
IUPAC Name N-(3-methylphenyl)acetamide
InChI Key ALMHSXDYCFOZQD-UHFFFAOYSA-N
Molecular Formula C9H11NO
12

Hexestrol, 98+%, Thermo Scientific Chemicals

CAS: 84-16-2 Molecular Formula: C18H22O2 Molecular Weight (g/mol): 270.37 MDL Number: MFCD00068996 InChI Key: PBBGSZCBWVPOOL-UHFFFAOYNA-N Synonym: hexestrol,meso-hexestrol,hexoestrol,hexanoestrol,hexestrofen,mesohexestrol,erythrohexestrol,estra-plex,cycloestrol,estrifar PubChem CID: 192197 SMILES: CCC(C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

PubChem CID 192197
CAS 84-16-2
Molecular Weight (g/mol) 270.37
MDL Number MFCD00068996
SMILES CCC(C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Synonym hexestrol,meso-hexestrol,hexoestrol,hexanoestrol,hexestrofen,mesohexestrol,erythrohexestrol,estra-plex,cycloestrol,estrifar
InChI Key PBBGSZCBWVPOOL-UHFFFAOYNA-N
Molecular Formula C18H22O2
13
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Pentafluorophenylhydrazine, 97%, Thermo Scientific Chemicals

CAS: 828-73-9 Molecular Formula: C6H3F5N2 Molecular Weight (g/mol): 198.096 MDL Number: MFCD00007574 InChI Key: BYCUWCJUPSUFBX-UHFFFAOYSA-N Synonym: pentafluorophenylhydrazine,pentafluorophenyl hydrazine,perfluorophenyl hydrazine,hydrazine, pentafluorophenyl,2,3,4,5,6-pentafluorophenyl hydrazine,1-2,3,4,5,6-pentafluorophenyl hydrazine,pubchem3316,pentafluorophenyl-hydrazine PubChem CID: 13236 IUPAC Name: (2,3,4,5,6-pentafluorophenyl)hydrazine SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)NN

PubChem CID 13236
CAS 828-73-9
Molecular Weight (g/mol) 198.096
MDL Number MFCD00007574
SMILES C1(=C(C(=C(C(=C1F)F)F)F)F)NN
Synonym pentafluorophenylhydrazine,pentafluorophenyl hydrazine,perfluorophenyl hydrazine,hydrazine, pentafluorophenyl,2,3,4,5,6-pentafluorophenyl hydrazine,1-2,3,4,5,6-pentafluorophenyl hydrazine,pubchem3316,pentafluorophenyl-hydrazine
IUPAC Name (2,3,4,5,6-pentafluorophenyl)hydrazine
InChI Key BYCUWCJUPSUFBX-UHFFFAOYSA-N
Molecular Formula C6H3F5N2
14

Econazole, 99%, Thermo Scientific Chemicals

CAS: 27220-47-9 Molecular Formula: C18H15Cl3N2O Molecular Weight (g/mol): 381.68 MDL Number: MFCD00800993,MFCD00058160 (.HNO3) InChI Key: LEZWWPYKPKIXLL-UHFFFAOYNA-N Synonym: econazole,ecostatin,econazolum,pevaryl,gyno-pevaryl,econazol,palavale,spectazole,+--econazole,ecostatin cream PubChem CID: 3198 ChEBI: CHEBI:82873 IUPAC Name: 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole SMILES: ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

PubChem CID 3198
CAS 27220-47-9
Molecular Weight (g/mol) 381.68
ChEBI CHEBI:82873
MDL Number MFCD00800993,MFCD00058160 (.HNO3)
SMILES ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
Synonym econazole,ecostatin,econazolum,pevaryl,gyno-pevaryl,econazol,palavale,spectazole,+--econazole,ecostatin cream
IUPAC Name 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
InChI Key LEZWWPYKPKIXLL-UHFFFAOYNA-N
Molecular Formula C18H15Cl3N2O
15
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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