3-(3-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 797324
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: C(=O)(O)C=Cc1cc(ccc1)F
• Canonical SMILES: OC(=O)C=Cc1cccc(c1)F
• InChI: InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)
• InChIKey: RTSIUKMGSDOSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3-fluorophenyl)prop-2-enoic acid
• Synonyms: 3-(3-Fluorophenyl)acrylic acid

Database IDs

• CAS Number: 458-46-8

CALCULATED PROPERTIES

• Acid pKa: 4.026563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79479194
• LogD (pH = 7.4): -0.8648481
• Log P: 2.278788
• Molar Refractivity: 43.2763 cm^3
• Polarizability: 15.892316 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%