5-bromo-2-[(4-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 37228
• Molecular Formular: C14H10BrFO3
• Molecular Mass: 325.1298032
• Monoisotopic Mass: 323.9797344
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1)F)C(=O)O)Br
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C14H10BrFO3/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
• InChIKey: NYIGHZWKHZIQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(4-fluorophenyl)methoxy]benzoic acid
• Synonyms: 5-Bromo-2-[(4-fluorobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09720926
• PubChem SID: 161000535
• PubChem CID: 8706889

CALCULATED PROPERTIES

• Acid pKa: 3.5541284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1695051
• LogD (pH = 7.4): 0.75058234
• Log P: 4.109085
• Molar Refractivity: 72.2292 cm^3
• Polarizability: 27.361147 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false