1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 286165
• Molecular Formular: C9H7ClF2O2
• Molecular Mass: 220.6004864
• Monoisotopic Mass: 220.01026358
• SMILES: c1(c(OC(F)F)ccc(c1)Cl)C(=O)C
• Canonical SMILES: FC(Oc1ccc(cc1C(=O)C)Cl)F
• InChI: InChI=1S/C9H7ClF2O2/c1-5(13)7-4-6(10)2-3-8(7)14-9(11)12/h2-4,9H,1H3
• InChIKey: BPMUCEHKIZKHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-chloro-2-(difluoromethoxy)phenyl]ethanone
• Synonyms: 1-[5-chloro-2-(difluoromethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD16661431
• PubChem SID: 180671696
• PubChem CID: 60649073

CALCULATED PROPERTIES

• Acid pKa: 15.370847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.904025
• LogD (pH = 7.4): 2.904025
• Log P: 2.904025
• Molar Refractivity: 47.7377 cm^3
• Polarizability: 18.113653 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%