2,2-dibromo-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 93791
• Molecular Formular: C8H5Br2FO
• Molecular Mass: 295.9311032
• Monoisotopic Mass: 293.869117
• SMILES: Fc1ccc(cc1)C(=O)C(Br)Br
• Canonical SMILES: BrC(C(=O)c1ccc(cc1)F)Br
• InChI: InChI=1S/C8H5Br2FO/c9-8(10)7(12)5-1-3-6(11)4-2-5/h1-4,8H
• InChIKey: XFFGHBAVJPOWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dibromo-1-(4-fluorophenyl)ethanone
• Synonyms: 4'-Fluoro-2,2-dibromoacetophenone; 2,2-Dibromo-4'-fluoroacetophenone; alpha,alpha-dibromo-4'-fluoroacetophenone; 2,2-二溴-4'-氟苯乙酮

Database IDs

• CAS Number: 7542-64-5
• EC Number: 000-000-0
• MDL Number: MFCD03791309
• Beilstein Number: 2256317
• PubChem SID: 162080457
• PubChem CID: 2783255

CALCULATED PROPERTIES

• Acid pKa: 14.857195
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4753504
• LogD (pH = 7.4): 2.4753504
• Log P: 2.4753504
• Molar Refractivity: 52.2862 cm^3
• Polarizability: 19.706701 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C; 36-38°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%