1-[2,4-bis(difluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 228992
• Molecular Formular: C10H8F4O3
• Molecular Mass: 252.1623328
• Monoisotopic Mass: 252.040957
• SMILES: c1(c(ccc(c1)OC(F)F)C(=O)C)OC(F)F
• Canonical SMILES: FC(Oc1ccc(c(c1)OC(F)F)C(=O)C)F
• InChI: InChI=1S/C10H8F4O3/c1-5(15)7-3-2-6(16-9(11)12)4-8(7)17-10(13)14/h2-4,9-10H,1H3
• InChIKey: PGPIQACNLBOEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,4-bis(difluoromethoxy)phenyl]ethanone
• Synonyms: 1-(2,4-Bis-difluoromethoxy-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03147291
• PubChem SID: 164284902
• PubChem CID: 2396546

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.644723
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0690672
• LogD (pH = 7.4): 3.0690672
• Log P: 3.0690672
• Molar Refractivity: 49.405 cm^3
• Polarizability: 18.532795 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.721

Product Information

• Purity: 95%