methyl 2,2,3,4,4-pentafluorobut-3-enoate

• ChemBase ID: 98205
• Molecular Formular: C5H3F5O2
• Molecular Mass: 190.068136
• Monoisotopic Mass: 190.00532044
• SMILES: O(C(=O)C(C(=C(F)F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(=C(F)F)F)(F)F
• InChI: InChI=1S/C5H3F5O2/c1-12-4(11)5(9,10)2(6)3(7)8/h1H3
• InChIKey: AZKKPFXZCSUOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,4,4-pentafluorobut-3-enoate
• IUPAC Traditional name: methyl 2,2,3,4,4-pentafluorobut-3-enoate
• Synonyms: Methyl pentafluorobut-3-enoate 94%

Database IDs

• CAS Number: 20562-79-2
• MDL Number: MFCD00054725
• PubChem SID: 162084658
• PubChem CID: 140713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4862435
• LogD (pH = 7.4): 1.4862435
• Log P: 1.4862435
• Molar Refractivity: 38.061 cm^3
• Polarizability: 10.330293 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94°C

Safety Information

• Storage Warning: Flammable