1-(2-bromo-4-fluorophenyl)ethan-1-one

• ChemBase ID: 7395
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: c1c(cc(c(c1)C(=O)C)Br)F
• Canonical SMILES: Fc1ccc(c(c1)Br)C(=O)C
• InChI: InChI=1S/C8H6BrFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
• InChIKey: RCXFSBRMWBFWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-4-fluorophenyl)ethanone
• Synonyms: 2'-Bromo-4'-fluoroacetophenone; 1-(2-bromo-4-fluorophenyl)ethan-1-one; 1-(2-Bromo-4-fluorophenyl)ethanone; 2'-Bromo-4'-fluoroacetophenone; 2-Bromo-4-fluoroacetophenone; 1-(2-BroMo-4-fluorophenyl)ethanone; 2'-Bromo-4'-fluoroacetophenone 97%; 2'-Bromo-4'-fluoroacetophenone; 2'-溴-4'-氟苯乙酮

Database IDs

• CAS Number: 1006-39-9
• EC Number: 000-000-0
• MDL Number: MFCD00077464
• Beilstein Number: 2249797
• PubChem SID: 160970702
• PubChem CID: 2736304

CALCULATED PROPERTIES

• Acid pKa: 15.741865
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.442348
• LogD (pH = 7.4): 2.442348
• Log P: 2.442348
• Molar Refractivity: 44.3 cm^3
• Polarizability: 16.70835 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Melting Point: 48-50°C
• Boiling Point: 150°C/12mm; 150°C/12mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.549; 1.5490
• Hydrophobicity(logP): 2.41

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 98%