4-(2,5-dichlorophenoxy)benzoic acid

• ChemBase ID: 285269
• Molecular Formular: C13H8Cl2O3
• Molecular Mass: 283.10682
• Monoisotopic Mass: 281.98504948
• SMILES: c1(cc(ccc1Cl)Cl)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc(c(c1)Oc1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C13H8Cl2O3/c14-9-3-6-11(15)12(7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
• InChIKey: RSGNBOAPUFISKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenoxy)benzoic acid
• IUPAC Traditional name: 4-(2,5-dichlorophenoxy)benzoic acid
• Synonyms: 4-(2,5-dichlorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD00685523
• PubChem SID: 180670800
• PubChem CID: 20984011

CALCULATED PROPERTIES

• Acid pKa: 4.2948327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1098237
• LogD (pH = 7.4): 1.3724555
• Log P: 4.3392053
• Molar Refractivity: 69.1646 cm^3
• Polarizability: 26.801012 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 5.179

Product Information

• Purity: 95%