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

• ChemBase ID: 235191
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=O)(O)C/C=C/c1cc(F)ccc1
• Canonical SMILES: OC(=O)C/C=C/c1cccc(c1)F
• InChI: InChI=1S/C10H9FO2/c11-9-5-1-3-8(7-9)4-2-6-10(12)13/h1-5,7H,6H2,(H,12,13)
• InChIKey: DKMPQUMKZCYVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18324917
• PubChem SID: 164291101
• PubChem CID: 14872485

CALCULATED PROPERTIES

• Acid pKa: 4.0275526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8805645
• LogD (pH = 7.4): -0.7794418
• Log P: 2.3636117
• Molar Refractivity: 47.9006 cm^3
• Polarizability: 17.721954 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%