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56860-86-7 molecular structure
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1-[chloro(fluoro)methoxy]-1,1,2,3,3,3-hexafluoropropane

ChemBase ID: 11980
Molecular Formular: C4H2ClF7O
Molecular Mass: 234.4999024
Monoisotopic Mass: 233.9682399
SMILES and InChIs

SMILES:
O(C(F)(C(C(F)(F)F)F)F)C(F)Cl
Canonical SMILES:
FC(OC(C(C(F)(F)F)F)(F)F)Cl
InChI:
InChI=1S/C4H2ClF7O/c5-2(7)13-4(11,12)1(6)3(8,9)10/h1-2H
InChIKey:
GPRYVSOUOYKCHJ-UHFFFAOYSA-N

Cite this record

CBID:11980 http://www.chembase.cn/molecule-11980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[chloro(fluoro)methoxy]-1,1,2,3,3,3-hexafluoropropane
IUPAC Traditional name
1-[chloro(fluoro)methoxy]-1,1,2,3,3,3-hexafluoropropane
Synonyms
1,1,2,3,3,3-Hexafluoropropyl chlorofluoromethyl ether
CAS Number
56860-86-7
MDL Number
MFCD03094548
PubChem SID
160975287
PubChem CID
2778845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.963783  H Acceptors
H Donor LogD (pH = 5.5) 3.321986 
LogD (pH = 7.4) 3.321986  Log P 3.321986 
Molar Refractivity 28.1418 cm3 Polarizability 10.849639 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70-71°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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