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

• ChemBase ID: 151179
• Molecular Formular: C7H6O2
• Molecular Mass: 128.07726903
• Monoisotopic Mass: 128.05690846
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
• Canonical SMILES: OC(=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
• InChIKey: WPYMKLBDIGXBTP-IDEBNGHGSA-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-(ring-13C6); Benzenecarboxylic Acid-13C6; Benzeneformic Acid-13C6; Benzenemethanoic Acid-13C6; Carboxybenzene-13C6; Dracylic Acid-13C6; E 210-13C6; HA 1-13C6; MENNO-Florades-13C6; NSC 149-13C6; Phenylcarboxylic Acid-13C6; Phenylformic Acid-13C6; Purox B-13C6; Retarder BA-13C6; Retardex-13C6; Salvo Liquid-13C6; Solvo Powder-13C6; Tenn-Plas-13C6; VevoVitall-13C6; Benzoic Acid-13C6; 苯甲酸-环-13C6

Database IDs

• CAS Number: 125945-98-4
• MDL Number: MFCD00143673
• PubChem SID: 162245336
• PubChem CID: 13000570

CALCULATED PROPERTIES

• 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
• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.)
• Boiling Point: 249 °C(lit.)
• Mass Shift: M+6

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 128.02 by atom % calculation
• Linear Formula: 13C6H5CO2H

DETAILS

Sigma Aldrich - 485691

Packaging
500 mg 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.