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

• ChemBase ID: 232126
• Molecular Formular: C8H6BrFO3
• Molecular Mass: 249.0338432
• Monoisotopic Mass: 247.94843427
• SMILES: c1(cc(ccc1OCC(=O)O)Br)F
• Canonical SMILES: OC(=O)COc1ccc(cc1F)Br
• InChI: InChI=1S/C8H6BrFO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: HPXDHKIIFGVHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluorophenoxy)acetic acid
• IUPAC Traditional name: 4-bromo-2-fluorophenoxyacetic acid
• Synonyms: (4-Bromo-2-fluoro-phenoxy)-acetic acid

Database IDs

• CAS Number: 451-90-1
• MDL Number: MFCD03989628
• PubChem SID: 164288036
• PubChem CID: 2437591

CALCULATED PROPERTIES

• Acid pKa: 2.3995018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7583441
• LogD (pH = 7.4): -1.3100213
• Log P: 2.2050123
• Molar Refractivity: 46.445 cm^3
• Polarizability: 18.081247 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%