3,3,3-trifluoro-2-methylprop-1-ene

• ChemBase ID: 9297
• Molecular Formular: C4H5F3
• Molecular Mass: 110.0777096
• Monoisotopic Mass: 110.03433482
• SMILES: C=C(C)C(F)(F)F
• Canonical SMILES: CC(=C)C(F)(F)F
• InChI: InChI=1S/C4H5F3/c1-3(2)4(5,6)7/h1H2,2H3
• InChIKey: VJOAJCOCCYFXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methylprop-1-ene
• IUPAC Traditional name: 3,3,3-trifluoro-2-methylprop-1-ene
• Synonyms: 2-(Trifluoromethyl)propene; 2-Methyl-3,3,3-trifluoroprop-1-ene; 2-(Trifluoromethyl)prop-1-ene 97%

Database IDs

• CAS Number: 374-00-5
• MDL Number: MFCD00042093
• PubChem SID: 160972604
• PubChem CID: 136214

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1012323
• LogD (pH = 7.4): 2.1012323
• Log P: 2.1012323
• Molar Refractivity: 20.8638 cm^3
• Polarizability: 7.3816924 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 6-7°C

Safety Information

• Storage Warning: Flammable; GAS, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC7760

Cylinder - 1/4" NPT connection