4-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 37307
• Molecular Formular: C14H10ClFO3
• Molecular Mass: 280.6788032
• Monoisotopic Mass: 280.03025008
• SMILES: c1cc(ccc1OCc1c(cccc1F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H10ClFO3/c15-12-2-1-3-13(16)11(12)8-19-10-6-4-9(5-7-10)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: DWHCHNBZFKMVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
• Synonyms: 4-[(2-Chloro-6-fluorobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD06203169
• PubChem SID: 161000614
• PubChem CID: 20990027

CALCULATED PROPERTIES

• Acid pKa: 4.356102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7721508
• LogD (pH = 7.4): 1.0229288
• Log P: 3.9443772
• Molar Refractivity: 69.4112 cm^3
• Polarizability: 26.378351 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