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400-44-2 molecular structure
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(2Z)-2-chloro-1,1,1,4,4,4-hexafluorobut-2-ene

ChemBase ID: 7005
Molecular Formular: C4HClF6
Molecular Mass: 198.4941592
Monoisotopic Mass: 197.96709703
SMILES and InChIs

SMILES:
C(/C=C(/C(F)(F)F)\Cl)(F)(F)F
Canonical SMILES:
Cl/C(=C\C(F)(F)F)/C(F)(F)F
InChI:
InChI=1S/C4HClF6/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-
InChIKey:
JRENXZBKMHPULY-UPHRSURJSA-N

Cite this record

CBID:7005 http://www.chembase.cn/molecule-7005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-chloro-1,1,1,4,4,4-hexafluorobut-2-ene
IUPAC Traditional name
(2Z)-2-chloro-1,1,1,4,4,4-hexafluorobut-2-ene
Synonyms
2-Chloro-1,1,1,4,4,4-hexafluoro-2-butene
CAS Number
400-44-2
MDL Number
MFCD00069088
PubChem SID
160970312
PubChem CID
5371687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
001880 external link Add to cart Please log in.
Data Source Data ID
PubChem 5371687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8456962  LogD (pH = 7.4) 2.8456962 
Log P 2.8456962  Molar Refractivity 27.904 cm3
Polarizability 9.632386 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
33°C expand Show data source
Density
1.427 expand Show data source
Storage Warning
TOXIC BY INHALATION, FLAMMABLE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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