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

• ChemBase ID: 37320
• Molecular Formular: C14H9Cl3O3
• Molecular Mass: 331.57846
• Monoisotopic Mass: 329.96172719
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1Cl)Cl)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C14H9Cl3O3/c15-9-3-4-13(11(5-9)14(18)19)20-7-8-1-2-10(16)6-12(8)17/h1-6H,7H2,(H,18,19)
• InChIKey: SBWWUUJBJQZCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09722184
• PubChem SID: 161000627
• PubChem CID: 8707091

CALCULATED PROPERTIES

• Acid pKa: 3.510641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0283222
• LogD (pH = 7.4): 1.6375843
• Log P: 5.0097647
• Molar Refractivity: 78.8044 cm^3
• Polarizability: 30.488293 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false