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Benzoic Acid

Benzoic acid is the simplest aromatic carboxylic acid and an intermediate in the biosynthesis of secondary metabolites. Available in various quantities and reagent grades, it is used to produce phenol, plasticizers, benzoyl chloride, food preservatives, etc.

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Benzoic acid, 99.5%, for analysis

CAS: 65-85-0 Molecular Formula: C7H6O2 Molecular Weight (g/mol): 122.123 MDL Number: MFCD00002398 InChI Key: WPYMKLBDIGXBTP-UHFFFAOYSA-N Synonym: benzenecarboxylic acid,dracylic acid,benzeneformic acid,carboxybenzene,phenylformic acid,benzenemethanoic acid,phenylcarboxylic acid,retardex,benzoesaeure gk,benzoesaeure gv PubChem CID: 243 ChEBI: CHEBI:30746 IUPAC Name: benzoic acid SMILES: C1=CC=C(C=C1)C(=O)O

EDGE
PubChem CID 243
CAS 65-85-0
Molecular Weight (g/mol) 122.123
ChEBI CHEBI:30746
MDL Number MFCD00002398
SMILES C1=CC=C(C=C1)C(=O)O
Synonym benzenecarboxylic acid,dracylic acid,benzeneformic acid,carboxybenzene,phenylformic acid,benzenemethanoic acid,phenylcarboxylic acid,retardex,benzoesaeure gk,benzoesaeure gv
IUPAC Name benzoic acid
InChI Key WPYMKLBDIGXBTP-UHFFFAOYSA-N
Molecular Formula C7H6O2
3

Sodium benzoate, 99+%, extra pure

CAS: 532-32-1 Molecular Formula: C7H5NaO2 Molecular Weight (g/mol): 144.11 MDL Number: MFCD00012463 InChI Key: WXMKPNITSTVMEF-UHFFFAOYSA-M Synonym: sodium benzoate,benzoic acid, sodium salt,benzoic acid sodium salt,sobenate,antimol,benzoate sodium,benzoate of soda,benzoate, sodium,natrium benzoicum,caswell no. 746 PubChem CID: 517055 IUPAC Name: sodium;benzoate SMILES: [Na+].[O-]C(=O)C1=CC=CC=C1

PubChem CID 517055
CAS 532-32-1
Molecular Weight (g/mol) 144.11
MDL Number MFCD00012463
SMILES [Na+].[O-]C(=O)C1=CC=CC=C1
Synonym sodium benzoate,benzoic acid, sodium salt,benzoic acid sodium salt,sobenate,antimol,benzoate sodium,benzoate of soda,benzoate, sodium,natrium benzoicum,caswell no. 746
IUPAC Name sodium;benzoate
InChI Key WXMKPNITSTVMEF-UHFFFAOYSA-M
Molecular Formula C7H5NaO2
4

1,2,4-Benzenetricarboxylic Acid 1,2-Bis(2-ethylhexyl) Ester, TRC

CAS: 63468-09-7 Molecular Formula: C25 H38 O6 Molecular Weight (g/mol): 434.57 IUPAC Name: 3,4-bis(2-ethylhexoxycarbonyl)benzoic acid SMILES: CCCCC(CC)COC(=O)c1ccc(cc1C(=O)OCC(CC)CCCC)C(=O)O

CAS 63468-09-7
Molecular Weight (g/mol) 434.57
SMILES CCCCC(CC)COC(=O)c1ccc(cc1C(=O)OCC(CC)CCCC)C(=O)O
IUPAC Name 3,4-bis(2-ethylhexoxycarbonyl)benzoic acid
Molecular Formula C25 H38 O6
5

Benfotiamine, TRC

CAS: 22457-89-2 Molecular Formula: C19 H23 N4 O6 P S Molecular Weight (g/mol): 466.45 Synonym: Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester,Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester (9CI),Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester) (8CI),Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-, S-benzoate O-(dihydrogen phosphate) (8CI),8088CB,BTMP,Benfothiamine,Benfotiamine,Benzoylthiamine O-monophosphate,Benzoylthiamine monophosphate,Berdi,Betivina,Bietamine,Biotamin,Milgamma,N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate,Neurostop,Nitanevril,S-Benzoylthiamine O-monophosphate,S-Benzoylthiamine monophosphate,Tabiomyl,Vitanevril,(E)-6-(4-Amino-2-methylpyrimidin-5-yl)-3-benzoylthio-5-formyl-4-methyl-5-azahex-3-enyldihydrogenphosphat (ABDA Nomenklatur) IUPAC Name: S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate SMILES: C\C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)\N(Cc2cnc(C)nc2N)C=O

CAS 22457-89-2
Molecular Weight (g/mol) 466.45
SMILES C\C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)\N(Cc2cnc(C)nc2N)C=O
Synonym Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester,Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester (9CI),Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester) (8CI),Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-, S-benzoate O-(dihydrogen phosphate) (8CI),8088CB,BTMP,Benfothiamine,Benfotiamine,Benzoylthiamine O-monophosphate,Benzoylthiamine monophosphate,Berdi,Betivina,Bietamine,Biotamin,Milgamma,N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate,Neurostop,Nitanevril,S-Benzoylthiamine O-monophosphate,S-Benzoylthiamine monophosphate,Tabiomyl,Vitanevril,(E)-6-(4-Amino-2-methylpyrimidin-5-yl)-3-benzoylthio-5-formyl-4-methyl-5-azahex-3-enyldihydrogenphosphat (ABDA Nomenklatur)
IUPAC Name S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
Molecular Formula C19 H23 N4 O6 P S
6

Alogliptin Benzoate, TRC

CAS: 850649-62-6 Molecular Formula: C18 H21 N5 O2 . C7 H6 O2 Molecular Weight (g/mol): 461.51 Synonym: Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1),2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile Benzoate (1:1),Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate (9CI),Alogliptin benzoate,Nesina,SYR 322 IUPAC Name: 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid SMILES: CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O.OC(=O)c4ccccc4

CAS 850649-62-6
Molecular Weight (g/mol) 461.51
SMILES CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O.OC(=O)c4ccccc4
Synonym Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1),2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile Benzoate (1:1),Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate (9CI),Alogliptin benzoate,Nesina,SYR 322
IUPAC Name 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;benzoic acid
Molecular Formula C18 H21 N5 O2 . C7 H6 O2