2-fluoro-3-methylbut-2-enoic acid

• ChemBase ID: 238208
• Molecular Formular: C5H7FO2
• Molecular Mass: 118.1062832
• Monoisotopic Mass: 118.04300768
• SMILES: C(=C(C)C)(C(=O)O)F
• Canonical SMILES: CC(=C(C(=O)O)F)C
• InChI: InChI=1S/C5H7FO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
• InChIKey: RHPSOCYWHMIVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylbut-2-enoic acid
• IUPAC Traditional name: 2-fluoro-3-methylbut-2-enoic acid
• Synonyms: 2-fluoro-3-methylbut-2-enoic acid

Database IDs

• MDL Number: MFCD19228460
• PubChem SID: 164294118
• PubChem CID: 55299767

CALCULATED PROPERTIES

• Acid pKa: 3.5047855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89652014
• LogD (pH = 7.4): -2.2833977
• Log P: 1.0905532
• Molar Refractivity: 27.4498 cm^3
• Polarizability: 10.061288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%