methyl 2-(trifluoromethyl)prop-2-enoate

• ChemBase ID: 12022
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: C(=O)(C(=C)C(F)(F)F)OC
• Canonical SMILES: COC(=O)C(=C)C(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c1-3(4(9)10-2)5(6,7)8/h1H2,2H3
• InChIKey: GTRBXMICTQNNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)prop-2-enoate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)prop-2-enoate
• Synonyms: Methyl 2-(trifluoromethyl)acrylate; Methyl 2-(trifluoromethyl)prop-2-enoate

Database IDs

• CAS Number: 382-90-1
• MDL Number: MFCD00068659
• PubChem SID: 160975329
• PubChem CID: 2782391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6721523
• LogD (pH = 7.4): 1.6721523
• Log P: 1.6721523
• Molar Refractivity: 27.3501 cm^3
• Polarizability: 10.195249 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C
• Flash Point: 22.8°C
• Density: 1.262
• Refractive Index: 1.359

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Keep Cold; KEEP COLD, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%