2-fluoro-3-phenylpropanoic acid

• ChemBase ID: 247866
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(C(Cc1ccccc1)F)O
• Canonical SMILES: FC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C9H9FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
• InChIKey: SFJKLGCBWSLDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-phenylpropanoic acid
• IUPAC Traditional name: 2-fluoro-3-phenylpropanoic acid
• Synonyms: 2-fluoro-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD01722162
• PubChem SID: 164303776
• PubChem CID: 9978

CALCULATED PROPERTIES

• Acid pKa: 4.0314846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59631026
• LogD (pH = 7.4): -1.0651449
• Log P: 2.0755887
• Molar Refractivity: 41.7667 cm^3
• Polarizability: 16.101723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%