1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-one

• ChemBase ID: 231209
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: c1(c(OC(F)F)ccc(c1)C)C(=O)C
• Canonical SMILES: FC(Oc1ccc(cc1C(=O)C)C)F
• InChI: InChI=1S/C10H10F2O2/c1-6-3-4-9(14-10(11)12)8(5-6)7(2)13/h3-5,10H,1-2H3
• InChIKey: ALAHRPOVQLLMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606699
• PubChem SID: 164287119
• PubChem CID: 2435408

CALCULATED PROPERTIES

• Acid pKa: 15.551017
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8134017
• LogD (pH = 7.4): 2.8134017
• Log P: 2.8134017
• Molar Refractivity: 47.9741 cm^3
• Polarizability: 17.876553 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%