1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one

• ChemBase ID: 232293
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: c1(c(cc(C(=O)C)cc1)OC)OC(F)F
• Canonical SMILES: COc1cc(ccc1OC(F)F)C(=O)C
• InChI: InChI=1S/C10H10F2O3/c1-6(13)7-3-4-8(15-10(11)12)9(5-7)14-2/h3-5,10H,1-2H3
• InChIKey: FWNOLCFYMAUUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanone
• Synonyms: 1-(4-Difluoromethoxy-3-methoxy-phenyl)-ethanone

Database IDs

• MDL Number: MFCD04621491
• PubChem SID: 164288203
• PubChem CID: 2060836

CALCULATED PROPERTIES

• Acid pKa: 16.07819
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.142309
• LogD (pH = 7.4): 2.142309
• Log P: 2.142309
• Molar Refractivity: 49.3961 cm^3
• Polarizability: 18.699915 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%