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378-84-7 molecular structure
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2,2,3-trichloro-1,1,1,4,4,4-hexafluorobutane

ChemBase ID: 7840
Molecular Formular: C4HCl3F6
Molecular Mass: 269.4001592
Monoisotopic Mass: 267.90480239
SMILES and InChIs

SMILES:
C(C(F)(F)F)(C(C(F)(F)F)Cl)(Cl)Cl
Canonical SMILES:
ClC(C(C(F)(F)F)(Cl)Cl)C(F)(F)F
InChI:
InChI=1S/C4HCl3F6/c5-1(3(8,9)10)2(6,7)4(11,12)13/h1H
InChIKey:
XBUDYFCAECAPKM-UHFFFAOYSA-N

Cite this record

CBID:7840 http://www.chembase.cn/molecule-7840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3-trichloro-1,1,1,4,4,4-hexafluorobutane
IUPAC Traditional name
2,2,3-trichloro-1,1,1,4,4,4-hexafluorobutane
Synonyms
1,1,1,4,4,4-Hexafluoro-2,3,3-trichlorobutane 97%
2,2,3-Trichloro-1,1,1,4,4,4-hexafluorobutane
CAS Number
378-84-7
MDL Number
MFCD02093295
PubChem SID
160971147
PubChem CID
2775046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.926617  H Acceptors
H Donor LogD (pH = 5.5) 4.3734713 
LogD (pH = 7.4) 4.3734713  Log P 4.3734713 
Molar Refractivity 36.3877 cm3 Polarizability 13.827725 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
105°C expand Show data source
Density
1.69 expand Show data source
1.697 expand Show data source
Refractive Index
1.3636 expand Show data source
1.3645 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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