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

• ChemBase ID: 37261
• Molecular Formular: C14H10ClFO3
• Molecular Mass: 280.6788032
• Monoisotopic Mass: 280.03025008
• SMILES: c1cc(ccc1OCc1ccc(cc1Cl)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10ClFO3/c15-13-7-11(16)4-1-10(13)8-19-12-5-2-9(3-6-12)14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: HDCNHHWWBGGCRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028122
• PubChem SID: 161000568
• PubChem CID: 25220487

CALCULATED PROPERTIES

• Acid pKa: 4.356255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.772293
• LogD (pH = 7.4): 1.0230442
• Log P: 3.9443772
• Molar Refractivity: 69.4112 cm^3
• Polarizability: 26.378479 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