2-bromo-1-(3,4-difluorophenyl)ethan-1-one

• ChemBase ID: 6430
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: c1cc(c(cc1C(=O)CBr)F)F
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H5BrF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
• InChIKey: BYIVWTZVICGYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-difluorophenyl)ethanone
• Synonyms: 2-Bromo-3',4'-difluoroacetophenone; 2-Bromo-1-(3,4-difluorophenyl)ethan-1-one; 3,4-Difluorophenacyl bromide 98%; 2-Bromo-3',4'-difluoroacetophenone; 2-Bromo-1-(3,4-difluorophenyl)ethanone

Database IDs

• CAS Number: 40706-98-7
• MDL Number: MFCD00085010
• PubChem SID: 160969737
• PubChem CID: 2737032

CALCULATED PROPERTIES

• Acid pKa: 15.339312
• 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: 16.526451 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-35°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%