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

• ChemBase ID: 98390
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: O=C(c1c(cccc1)OC(F)F)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)C)F
• InChI: InChI=1S/C9H8F2O2/c1-6(12)7-4-2-3-5-8(7)13-9(10)11/h2-5,9H,1H3
• InChIKey: GSIJRMUIVJNUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(difluoromethoxy)phenyl]ethanone
• Synonyms: 2'-(Difluoromethoxy)acetophenone 98%

Database IDs

• CAS Number: 127842-55-1
• MDL Number: MFCD00236219
• PubChem SID: 162084827
• PubChem CID: 2063346

CALCULATED PROPERTIES

• Acid pKa: 15.53003
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2999804
• LogD (pH = 7.4): 2.2999804
• Log P: 2.2999804
• Molar Refractivity: 42.9329 cm^3
• Polarizability: 16.137098 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant