(5-bromo-2-fluorophenyl)(phenyl)methanone

• ChemBase ID: 277551
• Molecular Formular: C13H8BrFO
• Molecular Mass: 279.1044232
• Monoisotopic Mass: 277.9742551
• SMILES: c1(C(=O)c2ccccc2)c(ccc(c1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1)F
• InChI: InChI=1S/C13H8BrFO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: RERLHWDVTGPLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-fluorophenyl)(phenyl)methanone
• IUPAC Traditional name: (5-bromo-2-fluorophenyl)(phenyl)methanone
• Synonyms: (5-bromo-2-fluorophenyl)(phenyl)methanone

Database IDs

• MDL Number: MFCD11210569
• PubChem SID: 164333461
• PubChem CID: 43160375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3440533
• LogD (pH = 7.4): 4.3440533
• Log P: 4.3440533
• Molar Refractivity: 64.4727 cm^3
• Polarizability: 24.427572 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.838

Product Information

• Purity: 95%