(4-13C)benzoic acid

• ChemBase ID: 134771
• Molecular Formular: C7H6O2
• Molecular Mass: 123.11399484
• Monoisotopic Mass: 123.04013427
• SMILES: c1cc(cc[13cH]1)C(=O)O
• Canonical SMILES: OC(=O)c1cc[13cH]cc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1
• InChIKey: WPYMKLBDIGXBTP-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-^1^3C)benzoic acid
• IUPAC Traditional name: (4-^1^3C)benzoic acid
• Synonyms: Benzoic acid-(phenyl-4-13C); Benzoic acid-4-13C; 苯甲酸-4-13C（苯基-4-13C1）; 苯甲酸-4-13C

Database IDs

• CAS Number: 170703-36-3
• MDL Number: MFCD01075597
• PubChem SID: 162229047
• PubChem CID: 10374455

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+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 123.11 by atom % calculation
• Linear Formula: 13CC5H5CO2H

DETAILS

Sigma Aldrich - 586110

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.