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

• ChemBase ID: 260370
• Molecular Formular: C9H8BrFO3
• Molecular Mass: 263.0604232
• Monoisotopic Mass: 261.96408434
• SMILES: O(c1c(cc(cc1)Br)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1F)Br)C
• InChI: InChI=1S/C9H8BrFO3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: NMGJVXVNSXGUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442268
• PubChem SID: 164316280
• PubChem CID: 16495687

CALCULATED PROPERTIES

• Acid pKa: 2.527979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09250059
• LogD (pH = 7.4): -0.7363973
• Log P: 2.7737768
• Molar Refractivity: 50.9389 cm^3
• Polarizability: 19.859638 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%