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

• ChemBase ID: 257486
• Molecular Formular: C9H8BrFO3
• Molecular Mass: 263.0604232
• Monoisotopic Mass: 261.96408434
• SMILES: O(c1c(cc(cc1)F)Br)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Br)F)C
• InChI: InChI=1S/C9H8BrFO3/c1-5(9(12)13)14-8-3-2-6(11)4-7(8)10/h2-5H,1H3,(H,12,13)
• InChIKey: WXJIPVMABXYFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-bromo-4-fluorophenoxy)propanoic acid
• Synonyms: 2-(2-bromo-4-fluorophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09708001
• PubChem SID: 164313396
• PubChem CID: 16794868

CALCULATED PROPERTIES

• Acid pKa: 2.4691012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13785124
• LogD (pH = 7.4): -0.7387965
• Log P: 2.7737768
• Molar Refractivity: 50.9389 cm^3
• Polarizability: 19.865982 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%