2-(4-bromophenoxy)-2-phenylacetic acid

• ChemBase ID: 259857
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: C(C(=O)O)(Oc1ccc(Br)cc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1)Br
• InChI: InChI=1S/C14H11BrO3/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: GKPPWTYIGIOWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09705805
• PubChem SID: 164315767
• PubChem CID: 20986372

CALCULATED PROPERTIES

• Acid pKa: 2.8747418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4234818
• LogD (pH = 7.4): 0.51103634
• Log P: 3.99874
• Molar Refractivity: 70.5865 cm^3
• Polarizability: 27.58041 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%