2-[(1E)-cyclopentylidene]-2-fluoroacetic acid

• ChemBase ID: 236793
• Molecular Formular: C7H9FO2
• Molecular Mass: 144.1435632
• Monoisotopic Mass: 144.05865775
• SMILES: C(=C1CCCC1)(C(=O)O)F
• Canonical SMILES: FC(=C1CCCC1)C(=O)O
• InChI: InChI=1S/C7H9FO2/c8-6(7(9)10)5-3-1-2-4-5/h1-4H2,(H,9,10)
• InChIKey: FEJYQWCCMCHIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-cyclopentylidene]-2-fluoroacetic acid
• IUPAC Traditional name: (1E)-cyclopentylidene(fluoro)acetic acid
• Synonyms: 2-cyclopentylidene-2-fluoroacetic acid

Database IDs

• MDL Number: MFCD19231500
• PubChem SID: 164292703
• PubChem CID: 55302746

CALCULATED PROPERTIES

• Acid pKa: 3.6293967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35102677
• LogD (pH = 7.4): -1.8165894
• Log P: 1.5159645
• Molar Refractivity: 34.8496 cm^3
• Polarizability: 12.979787 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%