1,1-difluorobut-1-ene

• ChemBase ID: 11915
• Molecular Formular: C4H6F2
• Molecular Mass: 92.0872464
• Monoisotopic Mass: 92.04375663
• SMILES: C(=CCC)(F)F
• Canonical SMILES: CCC=C(F)F
• InChI: InChI=1S/C4H6F2/c1-2-3-4(5)6/h3H,2H2,1H3
• InChIKey: CYICOSUAVXTZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluorobut-1-ene
• IUPAC Traditional name: 1,1-difluorobut-1-ene
• Synonyms: 1,1-Difluoro-1-butene; 1,1-Difluorobut-1-ene 98%

Database IDs

• CAS Number: 407-09-0
• MDL Number: MFCD04038010
• PubChem SID: 160975222
• PubChem CID: 2782310

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1171625
• LogD (pH = 7.4): 2.1171625
• Log P: 2.1171625
• Molar Refractivity: 31.3799 cm^3
• Polarizability: 7.417359 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -144.9°C
• Boiling Point: 3.7°C; 4°C
• Density: 1.0216
• Refractive Index: 1.3851

Safety Information

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

Product Information

• Purity: 98%