1-[3-(difluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 28365
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(Oc1cc(C(=O)C)ccc1)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)C)F
• InChI: InChI=1S/C9H8F2O2/c1-6(12)7-3-2-4-8(5-7)13-9(10)11/h2-5,9H,1H3
• InChIKey: RLBDNZCDRGGGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(difluoromethoxy)phenyl]ethanone
• Synonyms: 1-(3-(Difluoromethoxy)phenyl)ethanone; 1-[3-(Difluoromethoxy)phenyl]ethanone; 1-[3-(Difluoromethoxy)phenyl]ethan-1-one; 3'-(Difluoromethoxy)acetophenone 98%

Database IDs

• CAS Number: 101975-23-9
• MDL Number: MFCD00236220
• PubChem SID: 160991672
• PubChem CID: 2774107

CALCULATED PROPERTIES

• Acid pKa: 15.9267845
• 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: 16.135208 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%