5,5,5-trichloro-4-hydroxypentan-2-one

• ChemBase ID: 81870
• Molecular Formular: C5H7Cl3O2
• Molecular Mass: 205.46688
• Monoisotopic Mass: 203.9511625
• SMILES: ClC(C(CC(=O)C)O)(Cl)Cl
• Canonical SMILES: OC(C(Cl)(Cl)Cl)CC(=O)C
• InChI: InChI=1S/C5H7Cl3O2/c1-3(9)2-4(10)5(6,7)8/h4,10H,2H2,1H3
• InChIKey: HWXDMAWAKHEIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trichloro-4-hydroxypentan-2-one
• IUPAC Traditional name: 5,5,5-trichloro-4-hydroxypentan-2-one
• Synonyms: 5,5,5-trichloro-4-hydroxypentan-2-one

Database IDs

• MDL Number: MFCD00219335
• PubChem SID: 162068989
• PubChem CID: 226500

CALCULATED PROPERTIES

• Acid pKa: 12.239877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1609675
• LogD (pH = 7.4): 1.1609613
• Log P: 1.1609676
• Molar Refractivity: 42.2211 cm^3
• Polarizability: 16.45061 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true