2-(4-chloro-2-methylphenoxy)-2-phenylacetic acid

• ChemBase ID: 271298
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(cc(cc1)Cl)C
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H13ClO3/c1-10-9-12(16)7-8-13(10)19-14(15(17)18)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18)
• InChIKey: YNXFAEHDDVUDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 4-chloro-2-methylphenoxy(phenyl)acetic acid
• Synonyms: 2-(4-chloro-2-methylphenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD11580098
• PubChem SID: 164327208
• PubChem CID: 13798631

CALCULATED PROPERTIES

• Acid pKa: 3.5807679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.433548
• LogD (pH = 7.4): 0.9977988
• Log P: 4.347453
• Molar Refractivity: 72.8097 cm^3
• Polarizability: 28.420185 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 4.189

Product Information

• Purity: 95%