1,1,1-trichloropropan-2-ol

• ChemBase ID: 85290
• Molecular Formular: C3H5Cl3O
• Molecular Mass: 163.4302
• Monoisotopic Mass: 161.94059782
• SMILES: ClC(C(O)C)(Cl)Cl
• Canonical SMILES: CC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3
• InChIKey: HCMBPASAOZIEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloropropan-2-ol
• IUPAC Traditional name: 1,1,1-trichloro-2-propanol
• Synonyms: 1,1,1-trichloropropan-2-ol

Database IDs

• MDL Number: MFCD00152915
• PubChem SID: 162072406
• PubChem CID: 66153

CALCULATED PROPERTIES

• Acid pKa: 12.588698
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.473154
• LogD (pH = 7.4): 1.4731512
• Log P: 1.473154
• Molar Refractivity: 32.6346 cm^3
• Polarizability: 12.668402 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%