1-(3,5-difluoro-4-methoxyphenyl)propan-1-one

• ChemBase ID: 95067
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: Fc1cc(cc(c1OC)F)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C10H10F2O2/c1-3-9(13)6-4-7(11)10(14-2)8(12)5-6/h4-5H,3H2,1-2H3
• InChIKey: KTBXQCVNEFDUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
• Synonyms: 3',5'-Difluoro-4'-methoxypropiophenone 97%

Database IDs

• MDL Number: MFCD00042509
• PubChem SID: 162081718
• PubChem CID: 2737020

CALCULATED PROPERTIES

• Acid pKa: 16.429092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3591619
• LogD (pH = 7.4): 2.3591619
• Log P: 2.3591619
• Molar Refractivity: 47.9837 cm^3
• Polarizability: 17.883518 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 09-Oct°C
• Boiling Point: 203-204°C
• Density: 1.451
• Refractive Index: 1.511

Safety Information

• Storage Warning: Irritant