2-(4-chloro-2-cyclohexylphenoxy)acetic acid

• ChemBase ID: 259428
• Molecular Formular: C14H17ClO3
• Molecular Mass: 268.73598
• Monoisotopic Mass: 268.08662208
• SMILES: c1(c(OCC(=O)O)ccc(c1)Cl)C1CCCCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1C1CCCCC1)Cl
• InChI: InChI=1S/C14H17ClO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
• InChIKey: OGVODSDQXYUSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-cyclohexylphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-cyclohexylphenoxyacetic acid
• Synonyms: 2-(4-chloro-2-cyclohexylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD09048751
• PubChem SID: 164315338
• PubChem CID: 230826

CALCULATED PROPERTIES

• Acid pKa: 3.8075035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.317643
• LogD (pH = 7.4): 0.7536711
• Log P: 4.012592
• Molar Refractivity: 69.6022 cm^3
• Polarizability: 27.33 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 4.423

Product Information

• Purity: 95%