3-chloro-4-(4-chlorophenoxy)benzoic acid

• ChemBase ID: 236803
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: C(=O)(c1cc(c(Oc2ccc(Cl)cc2)cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C13H8Cl2O3/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H,16,17)
• InChIKey: YDEGFQXDTVYLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-chlorophenoxy)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(4-chlorophenoxy)benzoic acid
• Synonyms: 3-chloro-4-(4-chlorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD18584779
• PubChem SID: 164292713
• PubChem CID: 63513659

CALCULATED PROPERTIES

• Acid pKa: 4.137288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9609993
• LogD (pH = 7.4): 1.2640755
• Log P: 4.3392053
• Molar Refractivity: 69.1646 cm^3
• Polarizability: 26.797009 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 5.277

Product Information

• Purity: 95%