2-(2,4-dibromophenoxy)-2-phenylacetic acid

• ChemBase ID: 271696
• Molecular Formular: C14H10Br2O3
• Molecular Mass: 386.0354
• Monoisotopic Mass: 383.89966818
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(cc(cc1)Br)Br
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1Br)Br
• InChI: InChI=1S/C14H10Br2O3/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: MNRRQLBRSIPGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12542596
• PubChem SID: 164327606
• PubChem CID: 43090913

CALCULATED PROPERTIES

• Acid pKa: 2.254953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7038969
• LogD (pH = 7.4): 1.2484208
• Log P: 4.7674923
• Molar Refractivity: 78.2093 cm^3
• Polarizability: 30.57669 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.522

Product Information

• Purity: 95%