2-chloro-6-(4-chlorophenoxy)benzoic acid

• ChemBase ID: 285340
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(c(Oc2ccc(Cl)cc2)cccc1Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1C(=O)O)Cl
• InChI: InChI=1S/C13H8Cl2O3/c14-8-4-6-9(7-5-8)18-11-3-1-2-10(15)12(11)13(16)17/h1-7H,(H,16,17)
• InChIKey: MIYARPPLDJFYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11529207
• PubChem SID: 180670871
• PubChem CID: 12602962

CALCULATED PROPERTIES

• Acid pKa: 2.592527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5241908
• LogD (pH = 7.4): 0.8320447
• Log P: 4.3392053
• Molar Refractivity: 69.1646 cm^3
• Polarizability: 26.799044 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.477

Product Information

• Purity: 95%