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56860-81-2 molecular structure
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3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane

ChemBase ID: 8009
Molecular Formular: C4H3F7O
Molecular Mass: 200.0548424
Monoisotopic Mass: 200.00721226
SMILES and InChIs

SMILES:
C(C(COC(F)F)(F)F)(F)(F)F
Canonical SMILES:
FC(OCC(C(F)(F)F)(F)F)F
InChI:
InChI=1S/C4H3F7O/c5-2(6)12-1-3(7,8)4(9,10)11/h2H,1H2
InChIKey:
NKEBKUGEYSHGKA-UHFFFAOYSA-N

Cite this record

CBID:8009 http://www.chembase.cn/molecule-8009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane
IUPAC Traditional name
3-(difluoromethoxy)-1,1,1,2,2-pentafluoropropane
Synonyms
Difluoromethyl 2,2,3,3,3-pentafluoropropyl ether
Difluoromethyl 2,2,3,3,3-pentafluoropropyl ether 97%
CAS Number
56860-81-2
MDL Number
MFCD00236116
PubChem SID
160971316
PubChem CID
92551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7070467  LogD (pH = 7.4) 2.7070467 
Log P 2.7070467  Molar Refractivity 23.1395 cm3
Polarizability 8.890142 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
46°C expand Show data source
Density
1.46 expand Show data source
1.460 expand Show data source
Refractive Index
1.272 expand Show data source
1.283 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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