1,1,1-trifluorobut-2-ene

• ChemBase ID: 8107
• Molecular Formular: C4H5F3
• Molecular Mass: 110.0777096
• Monoisotopic Mass: 110.03433482
• SMILES: C(=C\C(F)(F)F)/C
• Canonical SMILES: C/C=C/C(F)(F)F
• InChI: InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3/b3-2+
• InChIKey: ICTYZHTZZOUENE-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorobut-2-ene; (2E)-1,1,1-trifluorobut-2-ene
• IUPAC Traditional name: 1,1,1-trifluorobut-2-ene; (2E)-1,1,1-trifluorobut-2-ene
• Synonyms: 1,1,1-Trifluorobut-2-ene 97%; 1,1,1-Trifluoro-2-butene

Database IDs

• CAS Number: 406-39-3
• MDL Number: MFCD00082625
• PubChem SID: 160971414
• PubChem CID: 5708977

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.244506
• LogD (pH = 7.4): 2.244506
• Log P: 2.244506
• Molar Refractivity: 22.2553 cm^3
• Polarizability: 7.3816333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 17°C

Safety Information

• Storage Warning: Irritant; IRRITANT, GAS, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 94%