(2E)-1,1,2,3,4,5,5,5-octafluoro-1-iodo-4-(trifluoromethyl)pent-2-ene

• ChemBase ID: 97860
• Molecular Formular: C6F11I
• Molecular Mass: 407.9511052
• Monoisotopic Mass: 407.88690842
• SMILES: FC(/C(=C(/C(C(F)(F)F)(C(F)(F)F)F)\F)/F)(F)I
• Canonical SMILES: F/C(=C(\C(C(F)(F)F)(C(F)(F)F)F)/F)/C(I)(F)F
• InChI: InChI=1S/C6F11I/c7-1(2(8)4(10,11)18)3(9,5(12,13)14)6(15,16)17
• InChIKey: BJZGOHYMGKSXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,1,2,3,4,5,5,5-octafluoro-1-iodo-4-(trifluoromethyl)pent-2-ene; 1,1,2,3,4,5,5,5-octafluoro-1-iodo-4-(trifluoromethyl)pent-2-ene
• IUPAC Traditional name: (2E)-1,1,2,3,4,5,5,5-octafluoro-1-iodo-4-(trifluoromethyl)pent-2-ene; 1,1,2,3,4,5,5,5-octafluoro-1-iodo-4-(trifluoromethyl)pent-2-ene
• Synonyms: 1-Iodo-4-(trifluoromethyl)octafluoro-2-pentene; Perfluoro(4-methyl-2-pentenyl) iodide; 1-Iodoperfluoro(4-methyl-2-pentene); 1-Iodoperfluoro(4-methylpent-2-ene); 1-Iodo-4-(trifluoromethyl)octafluoropent-2-ene 97%; 1-碘全氟(4-甲基-2-戊烯)

Database IDs

• CAS Number: 120695-78-5
• MDL Number: MFCD00153199
• Beilstein Number: 3618405
• PubChem SID: 162084387
• PubChem CID: 2775195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5052
• LogD (pH = 7.4): 2.5052
• Log P: 2.5052
• Molar Refractivity: 46.0282 cm^3
• Polarizability: 17.22147 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 32-33°C/50mm; 32-33°C/50mm

Safety Information

• Storage Warning: Light Sensitive; Toxic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%