4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene

• ChemBase ID: 9557
• Molecular Formular: C8H3F13
• Molecular Mass: 346.0886616
• Monoisotopic Mass: 346.00271696
• SMILES: C(C(C(C(C(F)(F)F)(C(F)(F)F)C=C)(F)F)(F)F)(F)(F)F
• Canonical SMILES: C=CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h2H,1H2
• InChIKey: RUVAVKKRUIZRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene
• Synonyms: 4,4,5,5,6,6,6-Heptafluoro-3,3-bis(trifluoromethyl)-1-hexene; 1H,1H,2H-Heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene 97%

Database IDs

• CAS Number: 79272-26-7
• MDL Number: MFCD00155806
• PubChem SID: 160972864
• PubChem CID: 550456

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0196457
• LogD (pH = 7.4): 5.0196457
• Log P: 5.0196457
• Molar Refractivity: 41.4075 cm^3
• Polarizability: 15.136294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 101-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%