4-(2-fluorophenyl)but-3-enoic acid

• ChemBase ID: 235281
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=O)(O)C/C=C/c1c(F)cccc1
• Canonical SMILES: OC(=O)C/C=C/c1ccccc1F
• InChI: InChI=1S/C10H9FO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-6H,7H2,(H,12,13)
• InChIKey: PIEZMEORTPFVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)but-3-enoic acid
• IUPAC Traditional name: 4-(2-fluorophenyl)but-3-enoic acid
• Synonyms: 4-(2-fluorophenyl)but-3-enoic acid

Database IDs

• MDL Number: MFCD18324916
• PubChem SID: 164291191
• PubChem CID: 14872484

CALCULATED PROPERTIES

• Acid pKa: 4.055125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90697783
• LogD (pH = 7.4): -0.7629912
• Log P: 2.3636117
• Molar Refractivity: 47.9006 cm^3
• Polarizability: 17.72368 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%