2-(3-fluorophenyl)propanoic acid

• ChemBase ID: 282807
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(C(c1cc(F)ccc1)C)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)C
• InChI: InChI=1S/C9H9FO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)
• InChIKey: XHPMSYWCKADLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11036853
• PubChem SID: 180668338
• PubChem CID: 12399265

CALCULATED PROPERTIES

• Acid pKa: 3.8887959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.680186
• LogD (pH = 7.4): -0.92266136
• Log P: 2.2966824
• Molar Refractivity: 42.1565 cm^3
• Polarizability: 16.071669 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%