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876012-82-7 molecular structure
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1-azido-4-(trifluoromethoxy)benzene

ChemBase ID: 136316
Molecular Formular: C7H4F3N3O
Molecular Mass: 203.1213696
Monoisotopic Mass: 203.03064642
SMILES and InChIs

SMILES:
c1cc(ccc1N=[N+]=[N-])OC(F)(F)F
Canonical SMILES:
[N-]=[N+]=Nc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C7H4F3N3O/c8-7(9,10)14-6-3-1-5(2-4-6)12-13-11/h1-4H
InChIKey:
VECUNMGIOMEKNV-UHFFFAOYSA-N

Cite this record

CBID:136316 http://www.chembase.cn/molecule-136316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azido-4-(trifluoromethoxy)benzene
IUPAC Traditional name
1-azido-4-(trifluoromethoxy)benzene
Synonyms
1-Azido-4-(trifluoromethoxy) benzene solution
CAS Number
876012-82-7
MDL Number
MFCD17677176
Beilstein Number
10425646
PubChem SID
162230586
PubChem CID
71309725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
779709 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7106814  LogD (pH = 7.4) 3.7106814 
Log P 3.824727  Molar Refractivity 39.4159 cm3
Polarizability 14.704439 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
-27.4 °F expand Show data source
-33 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
11-38-48/23/24/25 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H372 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338-P314 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (GC) expand Show data source
Concentration
0.25 M in tert-butyl methyl ether expand Show data source
Impurities
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C7H4F3N3O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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