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

• ChemBase ID: 271693
• Molecular Formular: C14H10BrFO3
• Molecular Mass: 325.1298032
• Monoisotopic Mass: 323.9797344
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(cc(cc1)Br)F
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1F)Br
• InChI: InChI=1S/C14H10BrFO3/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: CTROPUKPDSAFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12556929
• PubChem SID: 164327603
• PubChem CID: 43085615

CALCULATED PROPERTIES

• Acid pKa: 2.789162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4911495
• LogD (pH = 7.4): 0.6465577
• Log P: 4.141442
• Molar Refractivity: 70.8029 cm^3
• Polarizability: 27.38419 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%