3-(4-chlorophenoxy)benzoic acid

• ChemBase ID: 248044
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: C(=O)(c1cc(Oc2ccc(Cl)cc2)ccc1)O
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9ClO3/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8H,(H,15,16)
• InChIKey: ICBGRQBEFICVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06203217
• PubChem SID: 164303954
• PubChem CID: 15354826

CALCULATED PROPERTIES

• Acid pKa: 3.8236442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0557983
• LogD (pH = 7.4): 0.4837962
• Log P: 3.7351606
• Molar Refractivity: 64.3598 cm^3
• Polarizability: 24.856934 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 4.696

Product Information

• Purity: 95%