4-(4-bromobenzoyl)-3-fluorophenol

• ChemBase ID: 812317
• Molecular Formular: C13H8BrFO2
• Molecular Mass: 295.1038232
• Monoisotopic Mass: 293.96916972
• SMILES: C(=O)(c1c(cc(cc1)O)F)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ccc(cc1F)O
• InChI: InChI=1S/C13H8BrFO2/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(16)7-12(11)15/h1-7,16H
• InChIKey: BNOUBIJDOMWKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzoyl)-3-fluorophenol
• IUPAC Traditional name: 4-(4-bromobenzoyl)-3-fluorophenol
• Synonyms: (4-BROMOPHENYL)(2-FLUORO-4-HYDROXYPHENYL) METHANONE

Database IDs

• CAS Number: 161581-99-3

CALCULATED PROPERTIES

• Acid pKa: 7.0460753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.028397
• LogD (pH = 7.4): 3.5343082
• Log P: 4.0404882
• Molar Refractivity: 66.4536 cm^3
• Polarizability: 25.105305 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%