1,1,1-trichloropropan-2-one

• ChemBase ID: 77830
• Molecular Formular: C3H3Cl3O
• Molecular Mass: 161.41432
• Monoisotopic Mass: 159.92494776
• SMILES: O=C(C(Cl)(Cl)Cl)C
• Canonical SMILES: CC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3
• InChIKey: SMZHKGXSEAGRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloropropan-2-one
• IUPAC Traditional name: 1,1,1-trichloroacetone
• Synonyms: 1,1,1-Trichloropropan-2-one; 1,1,1-Trichloroacetone

Database IDs

• CAS Number: 918-00-3
• PubChem SID: 162042683
• PubChem CID: 13514

CALCULATED PROPERTIES

• Acid pKa: 16.219805
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8586682
• LogD (pH = 7.4): 1.8586682
• Log P: 1.8586682
• Molar Refractivity: 31.7094 cm^3
• Polarizability: 12.152161 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Flammable