2-(3-chlorophenoxy)-4-methylbenzoic acid

• ChemBase ID: 241107
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(c(Oc2cc(Cl)ccc2)cc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)Oc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C14H11ClO3/c1-9-5-6-12(14(16)17)13(7-9)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17)
• InChIKey: LXZWMSHYUDLRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-4-methylbenzoic acid
• IUPAC Traditional name: 2-(3-chlorophenoxy)-4-methylbenzoic acid
• Synonyms: 2-(3-chlorophenoxy)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD17378694
• PubChem SID: 164297017
• PubChem CID: 55107381

CALCULATED PROPERTIES

• Acid pKa: 3.7996619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5460598
• LogD (pH = 7.4): 0.9860441
• Log P: 4.248582
• Molar Refractivity: 69.401 cm^3
• Polarizability: 26.62735 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.765

Product Information

• Purity: 95%