(4E)-4,5,6,6,6-pentafluorohexa-1,4-diene

• ChemBase ID: 12058
• Molecular Formular: C6H5F5
• Molecular Mass: 172.095916
• Monoisotopic Mass: 172.03114126
• SMILES: C(/C(=C(/CC=C)\F)/F)(F)(F)F
• Canonical SMILES: C=CC/C(=C(/C(F)(F)F)\F)/F
• InChI: InChI=1S/C6H5F5/c1-2-3-4(7)5(8)6(9,10)11/h2H,1,3H2/b5-4+
• InChIKey: IOOHISQINKOYHP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4,5,6,6,6-pentafluorohexa-1,4-diene; 4,5,6,6,6-pentafluorohexa-1,4-diene
• IUPAC Traditional name: (4E)-4,5,6,6,6-pentafluorohexa-1,4-diene; 4,5,6,6,6-pentafluorohexa-1,4-diene
• Synonyms: 1,1,1,2,3-Pentafluoro-2,5-hexadiene; 1,1,1,2,3-Pentafluorohexa-2,5-diene

Database IDs

• CAS Number: 1730-22-9
• MDL Number: MFCD03094436
• PubChem SID: 160975365
• PubChem CID: 2778713

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2245886
• LogD (pH = 7.4): 2.2245886
• Log P: 2.2245886
• Molar Refractivity: 31.911 cm^3
• Polarizability: 10.642107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63°C
• Density: 1.197
• Refractive Index: 1.3354

Safety Information

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

Product Information

• Purity: 97%