2-bromo-1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-one

• ChemBase ID: 251156
• Molecular Formular: C10H9BrF2O2
• Molecular Mass: 279.0780664
• Monoisotopic Mass: 277.97539797
• SMILES: c1(c(OC(F)F)ccc(c1)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(C)ccc1OC(F)F
• InChI: InChI=1S/C10H9BrF2O2/c1-6-2-3-9(15-10(12)13)7(4-6)8(14)5-11/h2-4,10H,5H2,1H3
• InChIKey: WQVJYMNHZDVRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[2-(difluoromethoxy)-5-methylphenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
• Synonyms: 2-bromo-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone

Database IDs

• MDL Number: MFCD06368763
• PubChem SID: 164307066
• PubChem CID: 2446591

CALCULATED PROPERTIES

• Acid pKa: 14.955388
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5362408
• LogD (pH = 7.4): 3.5362408
• Log P: 3.5362408
• Molar Refractivity: 55.7108 cm^3
• Polarizability: 20.85747 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%