1,1,1,3-tetrafluorobut-2-ene

• ChemBase ID: 94609
• Molecular Formular: C4H4F4
• Molecular Mass: 128.0681728
• Monoisotopic Mass: 128.02491301
• SMILES: F/C(=C/C(F)(F)F)/C
• Canonical SMILES: C/C(=C\C(F)(F)F)/F
• InChI: InChI=1S/C4H4F4/c1-3(5)2-4(6,7)8/h2H,1H3
• InChIKey: VSPVOSOCAZPIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3-tetrafluorobut-2-ene
• IUPAC Traditional name: 1,1,1,3-tetrafluorobut-2-ene
• Synonyms: (E)-2,4,4,4-Tetrafluorobut-2-ene; (E)-1,1,1,3-Tetrafluorobut-2-ene 98%; (Z)-1,1,1,3-Tetrafluorobut-2-ene

Database IDs

• CAS Number: 791616-87-0; 791616-88-1
• MDL Number: MFCD07784203; MFCD07784202
• PubChem SID: 162081263
• PubChem CID: 44717370

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7860652
• LogD (pH = 7.4): 1.7860652
• Log P: 1.7860652
• Molar Refractivity: 22.6141 cm^3
• Polarizability: 7.42869 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 16-18°C; 48-50°C

Safety Information

• Storage Warning: Flammable; Irritant