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22001-17-8 molecular structure
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1-azido-3-(trifluoromethyl)benzene

ChemBase ID: 143586
Molecular Formular: C7H4F3N3
Molecular Mass: 187.1219696
Monoisotopic Mass: 187.0357318
SMILES and InChIs

SMILES:
c1cc(cc(c1)N=[N+]=[N-])C(F)(F)F
Canonical SMILES:
[N-]=[N+]=Nc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C7H4F3N3/c8-7(9,10)5-2-1-3-6(4-5)12-13-11/h1-4H
InChIKey:
GIDLBMJGNCUXLD-UHFFFAOYSA-N

Cite this record

CBID:143586 http://www.chembase.cn/molecule-143586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azido-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-azido-3-(trifluoromethyl)benzene
Synonyms
1-azido-3-(trifluoromethyl)benzene
3-(Trifluoromethyl)phenyl azide solution
m-Azido-α,α,α-trifluorotoluene solution
1-Azido-3-(trifluoromethyl)benzene solution
CAS Number
22001-17-8
MDL Number
MFCD11207355
Beilstein Number
2106914
PubChem SID
162237804
PubChem CID
12104056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12104056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1574183  LogD (pH = 7.4) 3.1574183 
Log P 3.2714639  Molar Refractivity 42.3193 cm3
Polarizability 13.898815 Å3 Polar Surface Area 29.43 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
Hydrophobicity(logP)
3.86 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
≥95.0% (HPLC) expand Show data source
95% expand Show data source
Concentration
~0.5 M in tert-butyl methyl ether expand Show data source
Impurities
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C7H4F3N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 779415 external link
Application
Review1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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