(1,2,3,4,5,6-14C6)benzoic acid

• ChemBase ID: 131991
• Molecular Formular: C7H6O2
• Molecular Mass: 134.07659193
• Monoisotopic Mass: 134.05623137
• SMILES: [14cH]1[14cH][14cH][14c]([14cH][14cH]1)C(=O)O
• Canonical SMILES: OC(=O)[14c]1[14cH][14cH][14cH][14cH][14cH]1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+2,2+2,3+2,4+2,5+2,6+2
• InChIKey: WPYMKLBDIGXBTP-YROCTSJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^4C₆)benzoic acid
• IUPAC Traditional name: (1,2,3,4,5,6-^1^4C₆)benzoic acid
• Synonyms: Benzoic acid-ring-UL-14C

Database IDs

• CAS Number: 74920-45-9
• MDL Number: MFCD00055747
• PubChem SID: 24891667; 24891419; 162226268
• PubChem CID: 11768623

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

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Flammable (F); R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 11-20/21/22-42/43; 20/21/22-42/43
• Safety Statements: 16-26-36; 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - B2920

包装
serum bottle

Sigma Aldrich - B2670

包装
screw cap bottle

Sigma Aldrich - 297178

包装
sealed ampule