(E)-1,2-dichloroethene; 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane

• ChemBase ID: 158766
• Molecular Formular: C12H8Cl2F18O2
• Molecular Mass: 597.0679776
• Monoisotopic Mass: 595.96139282
• SMILES: COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F.COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F.C(=C\Cl)/Cl
• Canonical SMILES: COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F.COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F.Cl/C=C/Cl
• InChI: InChI=1S/2C5H3F9O.C2H2Cl2/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12;1-15-5(13,14)2(6,3(7,8)9)4(10,11)12;3-1-2-4/h2*1H3;1-2H/b;;2-1+
• InChIKey: HHJKFLXMNOPRIM-WXXKFALUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1,2-dichloroethene; 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane; trans-1,2-dichloroethylene
• Synonyms: HFE-71 DE; Methoxynonafluorobutane - trans-1,2-Dichloroethylene 1:1 azeotrope; Methoxyperfluorobutane - trans-1,2-Dichloroethylene 1:1 azeotrope; Nonafluoromethoxybutane - trans-1,2-Dichloroethylene 1:1 Azeotrope; Nonafluorobutyl methyl ether - trans-1,2-Dichloroethylene mixture; 九氟甲氧基丁烷 - 反式-1,2-二氯乙烯 1:1 共沸物; 甲氧基九氟丁烷 - 反式-1,2-二氯乙烯 1:1 共沸物; 甲氧基全氟丁烷 - 反式-1,2-二氯乙烯 1:1 共沸物; 甲基九氟丁醚 - 反式-1,2-二氯乙烯混合物

Database IDs

• CAS Number: 185045-68-5
• PubChem SID: 162252902; 24883827
• PubChem CID: 71312682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0674062
• LogD (pH = 7.4): 3.0674062
• Log P: 3.0674062
• Molar Refractivity: 28.6378 cm^3
• Polarizability: 10.806019 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 41 °C(lit.)
• Refractive Index: n20/D 1.354

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273

Product Information

• Purity: ≥99.0% (total assay of azeotrope, GC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H3F9O · C2H2Cl2

DETAILS

Sigma Aldrich - 65141

Application
Solvent which has no ozone-degrading activity and is only slightly toxic