4-(2-chlorophenoxy)benzoic acid

• ChemBase ID: 76379
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: O(c1ccccc1Cl)c1ccc(cc1)C(=O)O
• Canonical SMILES: Clc1ccccc1Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO3/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16/h1-8H,(H,15,16)
• InChIKey: MVCATMWWLOULMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03840159
• PubChem SID: 162041284
• PubChem CID: 3248333

CALCULATED PROPERTIES

• Acid pKa: 4.295078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5060089
• LogD (pH = 7.4): 0.76858884
• Log P: 3.7351606
• Molar Refractivity: 64.3598 cm^3
• Polarizability: 24.883142 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 4.466

Product Information

• Purity: 95%