(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 139542
• Molecular Formular: C7H6O2
• Molecular Mass: 129.06992387
• Monoisotopic Mass: 129.0602633
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: WPYMKLBDIGXBTP-BNUYUSEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: Benzoic acid-13C7; 苯甲酸-13C7

Database IDs

• CAS Number: 222412-89-7
• MDL Number: MFCD00190275
• PubChem SID: 24881107; 162233790
• PubChem CID: 16217358

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: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• 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
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 129.00 by atom % calculation
• Linear Formula: 13C6H513CO2H

DETAILS

Sigma Aldrich - 586234

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.