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

• ChemBase ID: 61672
• Molecular Formular: C8H5BrF2O
• Molecular Mass: 235.0255064
• Monoisotopic Mass: 233.94918322
• SMILES: C(=O)(CBr)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1C(=O)CBr)F
• InChI: InChI=1S/C8H5BrF2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
• InChIKey: SFUWMFXQRHHPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 258513-41-6
• MDL Number: MFCD00142839
• PubChem SID: 162027413
• PubChem CID: 2778264

CALCULATED PROPERTIES

• Acid pKa: 14.438599
• 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: 16.530552 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold/Store under Argon; IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 97%; 98%