1-chloro-1,1-difluoro-4-phenylbutan-2-one

• ChemBase ID: 246278
• Molecular Formular: C10H9ClF2O
• Molecular Mass: 218.6276664
• Monoisotopic Mass: 218.03099903
• SMILES: C(C(=O)CCc1ccccc1)(Cl)(F)F
• Canonical SMILES: O=C(C(Cl)(F)F)CCc1ccccc1
• InChI: InChI=1S/C10H9ClF2O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: SZMFMSBWDKHDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1-difluoro-4-phenylbutan-2-one
• IUPAC Traditional name: 1-chloro-1,1-difluoro-4-phenylbutan-2-one
• Synonyms: 1-chloro-1,1-difluoro-4-phenylbutan-2-one

Database IDs

• PubChem SID: 164302188
• PubChem CID: 11042220

CALCULATED PROPERTIES

• Acid pKa: 15.003104
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7242036
• LogD (pH = 7.4): 3.7242036
• Log P: 3.7242036
• Molar Refractivity: 51.3627 cm^3
• Polarizability: 19.160917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%