trichloro(1,2-13C2)acetic acid

• ChemBase ID: 178929
• Molecular Formular: C2HCl3O2
• Molecular Mass: 165.37244968
• Monoisotopic Mass: 163.91092199
• SMILES: Cl[13C]([13C](=O)O)(Cl)Cl
• Canonical SMILES: O[13C](=O)[13C](Cl)(Cl)Cl
• InChI: InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/i1+1,2+1
• InChIKey: YNJBWRMUSHSURL-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: trichloro(^1^3C₂)acetic acid
• Synonyms: Aceto-Caustin-13C2; Amchem Grass Killer-13C2; NSC 215204-13C2; NSC 77363-13C2; TCA-13C2; TCAA-13C2; TKhU-13C2; TKhUK-13C2; Trichloracetic-13C2 Acid; Trichloroacetic-13C2 Acid; Trichloroethanoic-13C2 Acid; 2,2,2-Trichloro-acetic Acid-13C2

Database IDs

• PubChem SID: 164234839
• PubChem CID: 10442042

CALCULATED PROPERTIES

• Acid pKa: 1.7156028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8084882
• LogD (pH = 7.4): -1.9973965
• Log P: 1.5290427
• Molar Refractivity: 28.1583 cm^3
• Polarizability: 10.98023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true