methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate

• ChemBase ID: 12015
• Molecular Formular: C5H3F5O2
• Molecular Mass: 190.068136
• Monoisotopic Mass: 190.00532044
• SMILES: O=C(C(=C(F)F)C(F)(F)F)OC
• Canonical SMILES: COC(=O)C(=C(F)F)C(F)(F)F
• InChI: InChI=1S/C5H3F5O2/c1-12-4(11)2(3(6)7)5(8,9)10/h1H3
• InChIKey: MRJFAPJDIVTPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
• IUPAC Traditional name: methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
• Synonyms: Methyl pentafluoromethacrylate; Methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate; Methyl pentafluoromethacrylate 97%

Database IDs

• CAS Number: 685-09-6
• MDL Number: MFCD00153210
• PubChem SID: 160975322
• PubChem CID: 12701

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8513021
• LogD (pH = 7.4): 1.8513021
• Log P: 1.8513021
• Molar Refractivity: 38.4797 cm^3
• Polarizability: 10.329033 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C
• Density: 1.373

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%