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4459-16-9 molecular structure
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2-chloro-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane

ChemBase ID: 93547
Molecular Formular: C4ClF9
Molecular Mass: 254.4814288
Monoisotopic Mass: 253.95448166
SMILES and InChIs

SMILES:
ClC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
Canonical SMILES:
ClC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4ClF9/c5-1(2(6,7)8,3(9,10)11)4(12,13)14
InChIKey:
SHPWBDPPMAFZLV-UHFFFAOYSA-N

Cite this record

CBID:93547 http://www.chembase.cn/molecule-93547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
IUPAC Traditional name
2-chloro-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
Synonyms
2-Chlorohexafluoro-2-(trifluoromethyl)propane
CAS Number
4459-16-9
MDL Number
MFCD00155676
PubChem SID
162080232
PubChem CID
2782559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2782559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6848392  LogD (pH = 7.4) 3.6848392 
Log P 3.6848392  Molar Refractivity 27.2224 cm3
Polarizability 10.34963 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
25-27°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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