2-bromo-1-(2,6-difluorophenyl)ethan-1-one

• ChemBase ID: 95170
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: O=C(c1c(cccc1F)F)CBr
• Canonical SMILES: BrCC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C8H5BrF2O/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3H,4H2
• InChIKey: UZKLFNHMBFDXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,6-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,6-difluorophenyl)ethan-1-one; 2-bromo-1-(2,6-difluorophenyl)ethanone
• Synonyms: 2-Bromo-2',6'-difluoroacetophenone; 2-Bromo-1-(2,6-difluorophenyl)ethan-1-one; 2,6-Difluorophenacyl bromide; 2-bromo-1-(2,6-difluorophenyl)ethanone

Database IDs

• CAS Number: 56159-89-8
• MDL Number: MFCD04038255
• PubChem SID: 162081820
• PubChem CID: 2778263

CALCULATED PROPERTIES

• Acid pKa: 13.904812
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5391362
• LogD (pH = 7.4): 2.5391362
• Log P: 2.5391362
• Molar Refractivity: 44.6303 cm^3
• Polarizability: 16.531454 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Boiling Point: 88-97°C/2mm
• Flash Point: 96°C
• Hydrophobicity(logP): 1.322

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Keep Cold

Product Information

• Purity: 95%