benzoic acid

• ChemBase ID: 145073
• Molecular Formular: C7H6O2
• Molecular Mass: 123.11399484
• Monoisotopic Mass: 123.04013427
• SMILES: c1ccc(cc1)[13C](=O)O
• Canonical SMILES: O[13C](=O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i7+1
• InChIKey: WPYMKLBDIGXBTP-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoic acid
• IUPAC Traditional name: benzoic acid
• Synonyms: Benzoic acid-(carboxy-13C); Benzoic acid-α-13C; 苯甲酸-羧基-13C; 苯甲酸-α-13C

Database IDs

• CAS Number: 3880-99-7
• MDL Number: MFCD00002399
• PubChem SID: 162239283; 24856783
• PubChem CID: 19759

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 33.3142 cm^3
• Polarizability: 12.654471 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.)
• Boiling Point: 249 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 123.11 by atom % calculation
• Linear Formula: C6H513CO2H

DETAILS

Sigma Aldrich - 277746

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.