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261760-97-8 molecular structure
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1,2,4-trichloro-1,1,2-trifluorobutane

ChemBase ID: 7842
Molecular Formular: C4H4Cl3F3
Molecular Mass: 215.4287696
Monoisotopic Mass: 213.93306783
SMILES and InChIs

SMILES:
C(C(CCCl)(Cl)F)(Cl)(F)F
Canonical SMILES:
ClCCC(C(Cl)(F)F)(Cl)F
InChI:
InChI=1S/C4H4Cl3F3/c5-2-1-3(6,8)4(7,9)10/h1-2H2
InChIKey:
UTSMKNWCCZMNHL-UHFFFAOYSA-N

Cite this record

CBID:7842 http://www.chembase.cn/molecule-7842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4-trichloro-1,1,2-trifluorobutane
IUPAC Traditional name
1,2,4-trichloro-1,1,2-trifluorobutane
Synonyms
1,2,4-Trichloro-1,1,2-trifluorobutane
CAS Number
261760-97-8
MDL Number
MFCD00077597
PubChem SID
160971149
PubChem CID
2782622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4021707  LogD (pH = 7.4) 3.4021707 
Log P 3.4021707  Molar Refractivity 35.6355 cm3
Polarizability 13.611957 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
134-136°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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