2-(2-bromophenoxy)-2-phenylacetic acid

• ChemBase ID: 259867
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(Br)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccccc1Br
• InChI: InChI=1S/C14H11BrO3/c15-11-8-4-5-9-12(11)18-13(14(16)17)10-6-2-1-3-7-10/h1-9,13H,(H,16,17)
• InChIKey: ZQWOGBQVPWTKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09712381
• PubChem SID: 164315777
• PubChem CID: 20992731

CALCULATED PROPERTIES

• Acid pKa: 2.832084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3858607
• LogD (pH = 7.4): 0.5072952
• Log P: 3.99874
• Molar Refractivity: 70.5865 cm^3
• Polarizability: 27.587751 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%