2-bromo-1-(3,5-difluoro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 98716
• Molecular Formular: C9H7BrF2O2
• Molecular Mass: 265.0514864
• Monoisotopic Mass: 263.9597479
• SMILES: O(c1c(cc(cc1F)C(=O)CBr)F)C
• Canonical SMILES: BrCC(=O)c1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C9H7BrF2O2/c1-14-9-6(11)2-5(3-7(9)12)8(13)4-10/h2-3H,4H2,1H3
• InChIKey: OLYLHIPGAFRNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-difluoro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-difluoro-4-methoxyphenyl)ethanone
• Synonyms: 2-Bromo-1-(3,5-difluoro-4-methoxyphenyl)ethan-1-one; 3,5-Difluoro-4-methoxyphenacyl bromide

Database IDs

• PubChem SID: 162105183
• PubChem CID: 21958935

CALCULATED PROPERTIES

• Acid pKa: 15.245214
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.381465
• LogD (pH = 7.4): 2.381465
• Log P: 2.381465
• Molar Refractivity: 51.0935 cm^3
• Polarizability: 19.088459 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold