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

• ChemBase ID: 37314
• Molecular Formular: C14H10ClFO3
• Molecular Mass: 280.6788032
• Monoisotopic Mass: 280.03025008
• SMILES: c1(cc(c(cc1)OCc1ccccc1F)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OCc1ccccc1F
• InChI: InChI=1S/C14H10ClFO3/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: CRMIZRYPUJTRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09716000
• PubChem SID: 161000621
• PubChem CID: 8707041

CALCULATED PROPERTIES

• Acid pKa: 3.510557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.962854
• LogD (pH = 7.4): 0.5721714
• Log P: 3.9443772
• Molar Refractivity: 69.4112 cm^3
• Polarizability: 26.36896 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