2-(13C)methylbenzoic acid

• ChemBase ID: 178718
• Molecular Formular: C8H8O2
• Molecular Mass: 138.13322968
• Monoisotopic Mass: 138.05913917
• SMILES: c1ccc(c(c1)[13CH3])[13C](=O)O
• Canonical SMILES: O[13C](=O)c1ccccc1[13CH3]
• InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/i1+1,8+1
• InChIKey: ZWLPBLYKEWSWPD-AXZPNSSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^1^3C)methylbenzoic acid
• IUPAC Traditional name: 2-(^1^3C)methylbenzoic acid
• Synonyms: 2-Methylbenzoic Acid-13C2; NSC 2193-13C2; o-Methylbenzoic Acid-13C2; o-Toluylic Acid-13C2; 2-Methyl-benzoic Acid-13C2; o-Toluic Acid-13C2

Database IDs

• PubChem SID: 164234628
• PubChem CID: 71752618

CALCULATED PROPERTIES

• Acid pKa: 3.957956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.594363
• LogD (pH = 7.4): -1.0384365
• Log P: 2.1442502
• Molar Refractivity: 38.3554 cm^3
• Polarizability: 14.417345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether
• Apperance: Beige Solid