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1072-63-5 molecular structure
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1-ethenyl-1H-imidazole

ChemBase ID: 85913
Molecular Formular: C5H6N2
Molecular Mass: 94.11454
Monoisotopic Mass: 94.0530982
SMILES and InChIs

SMILES:
n1(cncc1)C=C
Canonical SMILES:
C=Cn1cncc1
InChI:
InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
InChIKey:
OSSNTDFYBPYIEC-UHFFFAOYSA-N

Cite this record

CBID:85913 http://www.chembase.cn/molecule-85913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-1H-imidazole
IUPAC Traditional name
1-ethenylimidazole
Synonyms
1-Vinylimidazole
1-Vinyl-1H-imidazole
1-vinylimidazole
1-乙烯基咪唑
CAS Number
1072-63-5
EC Number
214-012-0
MDL Number
MFCD00005297
Beilstein Number
105321
PubChem SID
24854105
162073029
PubChem CID
66171

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.09454292  LogD (pH = 7.4) 0.54557204 
Log P 0.58312625  Molar Refractivity 27.6017 cm3
Polarizability 10.656448 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
<-50°C expand Show data source
Boiling Point
192-194 °C(lit.) expand Show data source
192-194°C expand Show data source
78-79 °C/13 mmHg(lit.) expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
84°C(183°F) expand Show data source
Density
1.038 expand Show data source
1.039 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5315 expand Show data source
n20/D 1.533(lit.) expand Show data source
Storage Warning
Flammable/Light Sensitive expand Show data source
Hygroscopic expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3267 expand Show data source
UN3267 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314-H318-H227 expand Show data source
H302-H314 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3267 8/PG 2 expand Show data source
Purity
≥99% expand Show data source
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 235466 external link
Application
Removal of the vinyl protecting group with an isoprene-catalyzed lithiation process.1
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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