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

• ChemBase ID: 37306
• Molecular Formular: C14H10BrFO3
• Molecular Mass: 325.1298032
• Monoisotopic Mass: 323.9797344
• SMILES: c1(cc(c(cc1)OCc1ccccc1F)C(=O)O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)OCc1ccccc1F
• InChI: InChI=1S/C14H10BrFO3/c15-10-5-6-13(11(7-10)14(17)18)19-8-9-3-1-2-4-12(9)16/h1-7H,8H2,(H,17,18)
• InChIKey: RCTCBRGRXDLGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09707868
• PubChem SID: 161000613
• PubChem CID: 8707043

CALCULATED PROPERTIES

• Acid pKa: 3.5539577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1693408
• LogD (pH = 7.4): 0.75052685
• Log P: 4.109085
• Molar Refractivity: 72.2292 cm^3
• Polarizability: 27.360962 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