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

• ChemBase ID: 37331
• Molecular Formular: C14H9Cl2FO3
• Molecular Mass: 315.1238632
• Monoisotopic Mass: 313.99127773
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1Cl)F)C(=O)O)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)COc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C14H9Cl2FO3/c15-9-2-4-13(11(5-9)14(18)19)20-7-8-1-3-10(17)6-12(8)16/h1-6H,7H2,(H,18,19)
• InChIKey: SYBUVBBYDBBSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028130
• PubChem SID: 161000638
• PubChem CID: 25220496

CALCULATED PROPERTIES

• Acid pKa: 3.510641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5669794
• LogD (pH = 7.4): 1.1762415
• Log P: 4.548422
• Molar Refractivity: 74.216 cm^3
• Polarizability: 28.322243 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