4-(2,4-dichlorophenoxy)benzoic acid

• ChemBase ID: 285240
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: C(=O)(c1ccc(Oc2c(cc(cc2)Cl)Cl)cc1)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H8Cl2O3/c14-9-3-6-12(11(15)7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
• InChIKey: NCPJMYHBNJYQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08446907
• PubChem SID: 180670771
• PubChem CID: 22681926

CALCULATED PROPERTIES

• Acid pKa: 4.29508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1100557
• LogD (pH = 7.4): 1.3726351
• Log P: 4.3392053
• Molar Refractivity: 69.1646 cm^3
• Polarizability: 26.798933 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 5.179

Product Information

• Purity: 95%