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

• ChemBase ID: 265391
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(cc(ccc1CCC(=O)O)Br)F
• Canonical SMILES: OC(=O)CCc1ccc(cc1F)Br
• InChI: InChI=1S/C9H8BrFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: FLAFQUSRGQNQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134057-95-7
• MDL Number: MFCD06823987
• PubChem SID: 164321301
• PubChem CID: 15094533

CALCULATED PROPERTIES

• Acid pKa: 3.1493642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6423067
• LogD (pH = 7.4): -0.4869152
• Log P: 2.9670174
• Molar Refractivity: 49.8058 cm^3
• Polarizability: 19.07996 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%; 95+%