2-(2,4-dichlorophenoxy)benzoic acid

• ChemBase ID: 264553
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(c(Oc2c(cc(cc2)Cl)Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C13H8Cl2O3/c14-8-5-6-12(10(15)7-8)18-11-4-2-1-3-9(11)13(16)17/h1-7H,(H,16,17)
• InChIKey: IQJCZFBHCZXULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06208090
• PubChem SID: 164320463
• PubChem CID: 12025777

CALCULATED PROPERTIES

• Acid pKa: 3.594234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4382858
• LogD (pH = 7.4): 0.9941624
• Log P: 4.3392053
• Molar Refractivity: 69.1646 cm^3
• Polarizability: 26.801615 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.749

Product Information

• Purity: 95%