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240122-22-9 molecular structure
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3-chloro-1,1,1-trifluoro-2-iodo-2-(trifluoromethyl)propane

ChemBase ID: 7106
Molecular Formular: C4H2ClF6I
Molecular Mass: 326.4065692
Monoisotopic Mass: 325.87939506
SMILES and InChIs

SMILES:
C(CCl)(C(F)(F)F)(C(F)(F)F)I
Canonical SMILES:
ClCC(C(F)(F)F)(C(F)(F)F)I
InChI:
InChI=1S/C4H2ClF6I/c5-1-2(12,3(6,7)8)4(9,10)11/h1H2
InChIKey:
QZSSUYHNDADQHZ-UHFFFAOYSA-N

Cite this record

CBID:7106 http://www.chembase.cn/molecule-7106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1,1,1-trifluoro-2-iodo-2-(trifluoromethyl)propane
IUPAC Traditional name
3-chloro-1,1,1-trifluoro-2-iodo-2-(trifluoromethyl)propane
Synonyms
3-Chloro-2-(trifluoromethyl)-2-iodo-1,1,1-trifluoropropane
2-(Chloromethyl)-2-iodohexafluoropropane
3-Chloro-2-iodo-2-(trifluoromethyl)-1,1,1-trifluoropropane
CAS Number
240122-22-9
MDL Number
MFCD02093304
PubChem SID
160970413
PubChem CID
2773794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.80245  LogD (pH = 7.4) 3.80245 
Log P 3.80245  Molar Refractivity 39.4462 cm3
Polarizability 15.452444 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
124-125°C expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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