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

• ChemBase ID: 238248
• Molecular Formular: C9H8BrFO
• Molecular Mass: 231.0616232
• Monoisotopic Mass: 229.9742551
• SMILES: C(=O)(c1ccc(cc1)F)CCBr
• Canonical SMILES: BrCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H8BrFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
• InChIKey: HFSYJZRWNVAYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 3-bromo-1-(4-fluorophenyl)propan-1-one
• Synonyms: 3-bromo-1-(4-fluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD18391372
• PubChem SID: 164294158
• PubChem CID: 13953669

CALCULATED PROPERTIES

• Acid pKa: 15.738046
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6334472
• LogD (pH = 7.4): 2.6334472
• Log P: 2.6334472
• Molar Refractivity: 49.1133 cm^3
• Polarizability: 18.412611 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%