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

• ChemBase ID: 95181
• Molecular Formular: C9H7BrF2O2
• Molecular Mass: 265.0514864
• Monoisotopic Mass: 263.9597479
• SMILES: O=C(c1cc(ccc1)OC(F)F)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C9H7BrF2O2/c10-5-8(13)6-2-1-3-7(4-6)14-9(11)12/h1-4,9H,5H2
• InChIKey: WPBYWRSJRLRFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(difluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(difluoromethoxy)phenyl]ethanone
• Synonyms: 2-Bromo-3'-(difluoromethoxy)acetophenone; 3-(Difluoromethoxy)phenacyl bromide; 2-bromo-1-[3-(difluoromethoxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD09259003
• PubChem SID: 162081831
• PubChem CID: 2778266

CALCULATED PROPERTIES

• Acid pKa: 15.329658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0228193
• LogD (pH = 7.4): 3.0228193
• Log P: 3.0228193
• Molar Refractivity: 50.6696 cm^3
• Polarizability: 19.145586 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%