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692-49-9 molecular structure
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(2E)-1,1,1,4,4,4-hexafluorobut-2-ene

ChemBase ID: 6541
Molecular Formular: C4H2F6
Molecular Mass: 164.0490992
Monoisotopic Mass: 164.00606938
SMILES and InChIs

SMILES:
C(F)(F)(F)/C=C/C(F)(F)F
Canonical SMILES:
FC(/C=C/C(F)(F)F)(F)F
InChI:
InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+
InChIKey:
NLOLSXYRJFEOTA-OWOJBTEDSA-N

Cite this record

CBID:6541 http://www.chembase.cn/molecule-6541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1,1,1,4,4,4-hexafluorobut-2-ene
1,1,1,4,4,4-hexafluorobut-2-ene
IUPAC Traditional name
(2E)-1,1,1,4,4,4-hexafluorobut-2-ene
1,1,1,4,4,4-hexafluorobut-2-ene
Synonyms
1,1,1,4,4,4-Hexafluoro-2-butene
(2E)-1,1,1,4,4,4-Hexafluorobut-2-ene
(Z)-1,1,1,4,4,4-Hexafluorobut-2-ene
CAS Number
692-49-9
66711-86-2
407-60-3
MDL Number
MFCD00798134
PubChem SID
160969848
PubChem CID
5708528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5708528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.608933  LogD (pH = 7.4) 2.608933 
Log P 2.608933  Molar Refractivity 23.1878 cm3
Polarizability 7.6577 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
8.5°C expand Show data source
Storage Warning
Flammable expand Show data source
Flammable/Irritant expand Show data source
GAS expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC2301 external link
Cylinder - 1/4" NPT connection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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