1-(3,4-difluorophenyl)-2-methylpropan-1-one

• ChemBase ID: 244621
• Molecular Formular: C10H10F2O
• Molecular Mass: 184.1826064
• Monoisotopic Mass: 184.06997138
• SMILES: c1(C(=O)C(C)C)cc(c(cc1)F)F
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C10H10F2O/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6H,1-2H3
• InChIKey: UZHSMJBRPOTYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-2-methylpropan-1-one
• Synonyms: 1-(3,4-difluorophenyl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD11104170
• PubChem SID: 164300531
• PubChem CID: 22953563

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.0598192
• LogD (pH = 7.4): 3.0598192
• Log P: 3.0598192
• Molar Refractivity: 46.095 cm^3
• Polarizability: 17.137287 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.048075
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%