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138690-25-2 molecular structure
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2,3-dichloro-1,1,1-trifluoro-2-(trifluoromethyl)propane

ChemBase ID: 8955
Molecular Formular: C4H2Cl2F6
Molecular Mass: 234.9550992
Monoisotopic Mass: 233.94377474
SMILES and InChIs

SMILES:
C(C(CCl)(C(F)(F)F)Cl)(F)(F)F
Canonical SMILES:
ClCC(C(F)(F)F)(C(F)(F)F)Cl
InChI:
InChI=1S/C4H2Cl2F6/c5-1-2(6,3(7,8)9)4(10,11)12/h1H2
InChIKey:
BDDXNQXIECRUSQ-UHFFFAOYSA-N

Cite this record

CBID:8955 http://www.chembase.cn/molecule-8955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dichloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
IUPAC Traditional name
2,3-dichloro-1,1,1-trifluoro-2-(trifluoromethyl)propane
Synonyms
1,2-Dichloro-3,3,3-trifluoro-2-(trifluoromethyl)-propane
Dichlorohexafluoroisobutane
1,2-Dichloro-3,3,3-trifluoro-2-(trifluoromethyl)propane 97%
2-Chloro-2-(chloromethyl)-1,1,1,3,3,3-hexafluoropropane
CAS Number
138690-25-2
MDL Number
MFCD01862044
PubChem SID
160972262
PubChem CID
2774037

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.394233  LogD (pH = 7.4) 3.394233 
Log P 3.394233  Molar Refractivity 31.1156 cm3
Polarizability 11.844489 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
78-79°C expand Show data source
Flash Point
none°C 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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