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93624-57-8 molecular structure
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2,6-bis(2,2,2-trifluoroethoxy)benzonitrile

ChemBase ID: 6479
Molecular Formular: C11H7F6NO2
Molecular Mass: 299.1691992
Monoisotopic Mass: 299.03809779
SMILES and InChIs

SMILES:
c1(cccc(c1C#N)OCC(F)(F)F)OCC(F)(F)F
Canonical SMILES:
N#Cc1c(OCC(F)(F)F)cccc1OCC(F)(F)F
InChI:
InChI=1S/C11H7F6NO2/c12-10(13,14)5-19-8-2-1-3-9(7(8)4-18)20-6-11(15,16)17/h1-3H,5-6H2
InChIKey:
YVHZUTZJZUYWBO-UHFFFAOYSA-N

Cite this record

CBID:6479 http://www.chembase.cn/molecule-6479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis(2,2,2-trifluoroethoxy)benzonitrile
IUPAC Traditional name
2,6-bis(2,2,2-trifluoroethoxy)benzonitrile
Synonyms
2,6-Bis(2,2,2-trifluoroethoxy)benzonitrile
2,6-Bis(2,2,2-trifluoroethoxy)benzonitrile 97%
2,6-di(2,2,2-trifluoroethoxy)benzonitrile
2,6-Di(2,2,2-trifluoroethoxy)benzonitrile
2,6-Bis(2,2,2-trifluoroethoxy)benzonitrile
2,6-二(2,2,2-三氟乙氧基)苯甲腈
CAS Number
93624-57-8
MDL Number
MFCD00109080
PubChem SID
160969786
PubChem CID
2736080

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.55654  H Acceptors
H Donor LogD (pH = 5.5) 3.424192 
LogD (pH = 7.4) 3.424192  Log P 3.424192 
Molar Refractivity 55.6062 cm3 Polarizability 20.155748 Å3
Polar Surface Area 42.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-117°C expand Show data source
115-117°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
22-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P304+P340-P322-P501A 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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