(1,2,3,4,5,6-12C6)benzoic acid

• ChemBase ID: 137643
• Molecular Formular: C7H6O2
• Molecular Mass: 122.04644
• Monoisotopic Mass: 122.03677943
• SMILES: [12cH]1[12cH][12cH][12c]([12cH][12cH]1)[12C](=O)O
• Canonical SMILES: O[12C](=O)[12c]1[12cH][12cH][12cH][12cH][12cH]1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+0,2+0,3+0,4+0,5+0,6+0,7+0
• InChIKey: WPYMKLBDIGXBTP-QZNDBYKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^2C₆)benzoic acid
• IUPAC Traditional name: (1,2,3,4,5,6-^1^2C₆)benzoic acid
• Synonyms: Benzoic acid-12C7; 苯甲酸-12C7

Database IDs

• CAS Number: 65-85-0
• EC Number: 200-618-2
• MDL Number: MFCD00198115
• PubChem SID: 162231905
• PubChem CID: 71310066

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.)
• Flash Point: 121 °C; 249.8 °F
• Mass Shift: depleted

Safety Information

• RTECS: DG0875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Isotopic Purity: 99.9 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 122.05 by atom % calculation
• Linear Formula: 12C6H512CO2H

DETAILS

Sigma Aldrich - 491861

Packaging
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.