2-(4-bromophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 99105
• Molecular Formular: C14H10BrFO2
• Molecular Mass: 309.1304032
• Monoisotopic Mass: 307.98481978
• SMILES: Oc1c(cc(cc1)F)C(=O)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CC(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C14H10BrFO2/c15-10-3-1-9(2-4-10)7-14(18)12-8-11(16)5-6-13(12)17/h1-6,8,17H,7H2
• InChIKey: UKXGFMPVSZUPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(4-bromophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 2-(4-Bromophenyl)-5'-fluoro-2'-hydroxyacetophenone

Database IDs

• MDL Number: MFCD03094386
• PubChem SID: 162085402
• PubChem CID: 2778592

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.621543
• Log P: 4.623122
• Molar Refractivity: 71.0028 cm^3
• Polarizability: 26.771826 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.835292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6231027

PROPERTIES

Safety Information

• Storage Warning: Irritant