3-(3-bromo-2-fluorophenyl)propanoic acid

• ChemBase ID: 288199
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: O=C(O)CCc1cccc(Br)c1F
• Canonical SMILES: OC(=O)CCc1cccc(c1F)Br
• InChI: InChI=1S/C9H8BrFO2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: QUTHCORUZVGKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(3-bromo-2-fluorophenyl)propanoic acid
• Synonyms: 3-(3-Bromo-2-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 1261814-91-8
• PubChem SID: 180673730
• PubChem CID: 58614096

CALCULATED PROPERTIES

• Acid pKa: 3.122861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6176123
• LogD (pH = 7.4): -0.49103898
• Log P: 2.9670174
• Molar Refractivity: 49.8058 cm^3
• Polarizability: 19.086332 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%