1-(3-bromo-4-fluorophenyl)propan-1-one

• ChemBase ID: 99622
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: Fc1c(cc(cc1)C(=O)CC)Br
• Canonical SMILES: CCC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C9H8BrFO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
• InChIKey: IZSXDWBFACKNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-fluorophenyl)propan-1-one
• Synonyms: 3'-Bromo-4'-fluoropropiophenone; 3'-Bromo-4'-fluoropropiophenone 98%; 3'-溴-4'-氟-苯丙酮

Database IDs

• CAS Number: 202865-82-5
• MDL Number: MFCD00143012
• PubChem SID: 162085885
• PubChem CID: 2724905

CALCULATED PROPERTIES

• Acid pKa: 16.628426
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1428838
• LogD (pH = 7.4): 3.1428838
• Log P: 3.1428838
• Molar Refractivity: 48.9269 cm^3
• Polarizability: 18.50733 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C; 60-64°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%