3-(4-bromo-2-fluorophenoxy)propanoic acid

• ChemBase ID: 279095
• Molecular Formular: C9H8BrFO3
• Molecular Mass: 263.0604232
• Monoisotopic Mass: 261.96408434
• SMILES: c1(cc(ccc1OCCC(=O)O)Br)F
• Canonical SMILES: OC(=O)CCOc1ccc(cc1F)Br
• InChI: InChI=1S/C9H8BrFO3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: KSYHKLPDBXQOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-fluorophenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-bromo-2-fluorophenoxy)propanoic acid
• Synonyms: 3-(4-bromo-2-fluorophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09043562
• PubChem SID: 164335005
• PubChem CID: 16771264

CALCULATED PROPERTIES

• Acid pKa: 2.9757645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.042587504
• LogD (pH = 7.4): -1.0353737
• Log P: 2.4420252
• Molar Refractivity: 51.1444 cm^3
• Polarizability: 19.860205 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%