tert-butyl 2-(trifluoromethyl)prop-2-enoate

• ChemBase ID: 11870
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: C(=O)(C(=C)C(F)(F)F)OC(C)(C)C
• Canonical SMILES: O=C(C(=C)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C8H11F3O2/c1-5(8(9,10)11)6(12)13-7(2,3)4/h1H2,2-4H3
• InChIKey: RCSSZBOUAGQERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(trifluoromethyl)prop-2-enoate
• IUPAC Traditional name: tert-butyl 2-(trifluoromethyl)prop-2-enoate
• Synonyms: tert-Butyl 2-(trifluoromethyl)acrylate; TFMA-B; tert-Butyl 2-(trifluoromethyl)prop-2-enoate; tert-Butyl 2-(trifluoromethyl)acrylate 98%

Database IDs

• CAS Number: 105935-24-8
• MDL Number: MFCD04038275
• PubChem SID: 160975177
• PubChem CID: 2782282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.726112
• LogD (pH = 7.4): 2.726112
• Log P: 2.726112
• Molar Refractivity: 41.1557 cm^3
• Polarizability: 15.476636 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C
• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 98%