1,1,2-trifluorobuta-1,3-diene

• ChemBase ID: 93481
• Molecular Formular: C4H3F3
• Molecular Mass: 108.0618296
• Monoisotopic Mass: 108.01868476
• SMILES: FC(=C(C=C)F)F
• Canonical SMILES: C=CC(=C(F)F)F
• InChI: InChI=1S/C4H3F3/c1-2-3(5)4(6)7/h2H,1H2
• InChIKey: FWTUDISDSYABRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trifluorobuta-1,3-diene
• IUPAC Traditional name: 1,1,2-trifluorobuta-1,3-diene
• Synonyms: 1,1,2-Trifluoro-1,3-butadiene

Database IDs

• CAS Number: 565-65-1
• MDL Number: MFCD00153281
• PubChem SID: 162080166
• PubChem CID: 109645

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5885948
• LogD (pH = 7.4): 1.5885948
• Log P: 1.5885948
• Molar Refractivity: 31.5518 cm^3
• Polarizability: 7.134593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant