1-(3,4-difluorophenoxy)propan-2-one

• ChemBase ID: 237150
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(cc(OCC(=O)C)ccc1F)F
• Canonical SMILES: CC(=O)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2O2/c1-6(12)5-13-7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3
• InChIKey: BQSFXMIKYJYNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenoxy)propan-2-one
• IUPAC Traditional name: 1-(3,4-difluorophenoxy)propan-2-one
• Synonyms: 1-(3,4-difluorophenoxy)propan-2-one

Database IDs

• MDL Number: MFCD12109031
• PubChem SID: 164293060
• PubChem CID: 43612541

CALCULATED PROPERTIES

• Acid pKa: 18.275112
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9085872
• LogD (pH = 7.4): 1.9085872
• Log P: 1.9085872
• Molar Refractivity: 42.5897 cm^3
• Polarizability: 16.090736 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%