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400-43-1 molecular structure
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2-chloro-1,1,1,4,4,4-hexafluorobutane

ChemBase ID: 7006
Molecular Formular: C4H3ClF6
Molecular Mass: 200.5100392
Monoisotopic Mass: 199.9827471
SMILES and InChIs

SMILES:
C(CC(C(F)(F)F)Cl)(F)(F)F
Canonical SMILES:
ClC(C(F)(F)F)CC(F)(F)F
InChI:
InChI=1S/C4H3ClF6/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2
InChIKey:
PREWBNUKNNTMHC-UHFFFAOYSA-N

Cite this record

CBID:7006 http://www.chembase.cn/molecule-7006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,1,1,4,4,4-hexafluorobutane
IUPAC Traditional name
2-chloro-1,1,1,4,4,4-hexafluorobutane
Synonyms
2-Chloro-1,1,1,4,4,4-hexafluorobutane
2-Chloro-1,1,1,4,4,4-hexafluorobutane 97%
CAS Number
400-43-1
MDL Number
MFCD01320788
PubChem SID
160970313
PubChem CID
2736596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8815897  LogD (pH = 7.4) 2.8815897 
Log P 2.8815897  Molar Refractivity 26.3345 cm3
Polarizability 9.873563 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
48-49°C expand Show data source
51°C expand Show data source
Refractive Index
1.298 expand Show data source
Storage Warning
Irritant 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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