2-(4-chlorophenoxy)-2-phenylacetic acid

• ChemBase ID: 265282
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: C(C(=O)O)(Oc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClO3/c15-11-6-8-12(9-7-11)18-13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
• InChIKey: NGUVKIVGNXLBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09707683
• PubChem SID: 164321192
• PubChem CID: 3082950

CALCULATED PROPERTIES

• Polarizability: 26.658398 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4438787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7884735
• LogD (pH = 7.4): 0.44263226
• Log P: 3.834032
• Molar Refractivity: 67.7685 cm^3

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.69

Product Information

• Purity: 95%