trichloro(1,2-13C2,2H2)ethan-1-ol

• ChemBase ID: 178946
• Molecular Formular: C2H3Cl3O
• Molecular Mass: 151.38892968
• Monoisotopic Mass: 149.93165743
• SMILES: [13CH2](O)[13C](Cl)(Cl)Cl
• Canonical SMILES: O[13CH2][13C](Cl)(Cl)Cl
• InChI: InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2/i1+1,2+1
• InChIKey: KPWDGTGXUYRARH-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(1,2-^1^3C₂,^2H₂)ethan-1-ol
• IUPAC Traditional name: trichloro(1,2-^1^3C₂,^2H₂)ethanol
• Synonyms: (Hydroxymethyl)trichloromethane-13C2,D2; 2,2,2-Trichloroethyl Alcohol-13C2,D2; NSC 66407-13C2,D2; Trichlorethanol-13C2,D2; Trichloroethanol-13C2,D2; β,β,β-Trichloroethanol-13C2,D2; 2,2,2-Trichloroethanol-13C2,D2

Database IDs

• PubChem SID: 164234856
• PubChem CID: 57369139

CALCULATED PROPERTIES

• Acid pKa: 12.510456
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0565789
• LogD (pH = 7.4): 1.0565755
• Log P: 1.056579
• Molar Refractivity: 28.2158 cm^3
• Polarizability: 10.887966 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true