1-(4-bromo-2,5-difluorophenyl)ethan-1-one

• ChemBase ID: 300347
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: CC(=O)c1cc(c(cc1F)Br)F
• Canonical SMILES: Fc1cc(C(=O)C)c(cc1Br)F
• InChI: InChI=1S/C8H5BrF2O/c1-4(12)5-2-8(11)6(9)3-7(5)10/h2-3H,1H3
• InChIKey: JPTNTBSBJPCXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-2,5-difluorophenyl)ethanone
• Synonyms: 4'-Bromo-2',5'-difluoroacetophenone

Database IDs

• CAS Number: 123942-11-0
• MDL Number: MFCD15526896

CALCULATED PROPERTIES

• Acid pKa: 14.994929
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5850499
• LogD (pH = 7.4): 2.5850499
• Log P: 2.5850499
• Molar Refractivity: 44.5164 cm^3
• Polarizability: 16.617445 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%