2-(4-fluorophenyl)propanoic acid

• ChemBase ID: 68439
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(C(C)c1ccc(cc1)F)O
• Canonical SMILES: CC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C9H9FO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
• InChIKey: IXSCGBODJGIJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)propanoic acid
• Synonyms: 2-(4-Fluorophenyl)propanoic acid; 2-(4-fluorophenyl)propionic acid

Database IDs

• CAS Number: 75908-73-5
• MDL Number: MFCD00054492
• PubChem SID: 162034170
• PubChem CID: 2723915

CALCULATED PROPERTIES

• Acid pKa: 3.8887103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6801035
• LogD (pH = 7.4): -0.922705
• Log P: 2.2966824
• Molar Refractivity: 42.1565 cm^3
• Polarizability: 16.071684 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%