4-(3-chlorophenoxy)benzoic acid

• ChemBase ID: 267143
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: C(=O)(c1ccc(Oc2cc(Cl)ccc2)cc1)O
• Canonical SMILES: Clc1cccc(c1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClO3/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8H,(H,15,16)
• InChIKey: KFOAXWSLHHLZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11122181
• PubChem SID: 164323053
• PubChem CID: 28911331

CALCULATED PROPERTIES

• Acid pKa: 4.298585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5092926
• LogD (pH = 7.4): 0.7711371
• Log P: 3.7351606
• Molar Refractivity: 64.3598 cm^3
• Polarizability: 24.864496 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.696

Product Information

• Purity: 95%