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

• ChemBase ID: 271749
• Molecular Formular: C14H10BrClO3
• Molecular Mass: 341.5844
• Monoisotopic Mass: 339.95018386
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(cc(cc1)Br)Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1Cl)Br
• InChI: InChI=1S/C14H10BrClO3/c15-10-6-7-12(11(16)8-10)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: HWJSUJJXYKYGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09711097
• PubChem SID: 164327659
• PubChem CID: 20991506

CALCULATED PROPERTIES

• Acid pKa: 2.806451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9675069
• LogD (pH = 7.4): 1.1092483
• Log P: 4.6027846
• Molar Refractivity: 75.3913 cm^3
• Polarizability: 29.554873 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.372

Product Information

• Purity: 95%