2-chloro-6-(2,4-dichlorophenoxy)benzoic acid

• ChemBase ID: 285961
• Molecular Formular: C13H7Cl3O3
• Molecular Mass: 317.55188
• Monoisotopic Mass: 315.94607712
• SMILES: c1(c(Oc2c(cc(cc2)Cl)Cl)cccc1Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1cccc(c1C(=O)O)Cl
• InChI: InChI=1S/C13H7Cl3O3/c14-7-4-5-10(9(16)6-7)19-11-3-1-2-8(15)12(11)13(17)18/h1-6H,(H,17,18)
• InChIKey: XGFJBJQMJXLUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2,4-dichlorophenoxy)benzoic acid
• IUPAC Traditional name: 2-chloro-6-(2,4-dichlorophenoxy)benzoic acid
• Synonyms: 2-chloro-6-(2,4-dichlorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD12617911
• PubChem SID: 180671492
• PubChem CID: 29277662

CALCULATED PROPERTIES

• Acid pKa: 2.5879018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1245115
• LogD (pH = 7.4): 1.435859
• Log P: 4.9432497
• Molar Refractivity: 73.9694 cm^3
• Polarizability: 28.76138 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.96

Product Information

• Purity: 95%