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1-(2,3-Epoxypropyl)-2-nitroimidazole - 97%, high purity , CAS No.13551-90-1
Basic Description
Synonyms
2-nitro-1-(oxiran-2-ylmethyl)imidazole | SYFMSLVOHQZYEB-UHFFFAOYSA-N | SCHEMBL1614716 | NSC342688 | NSC-342688 | 1-(2,3-Epoxypropyl)-2-nitroimidazole, 97% | 1-(2,3-Epoxypropyl)-2-nitroimidazole | 2-nitro-1-(oxiran-2-ylmethyl)-1H-imidazole | DTXSID60319241
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic 1,3-dipolar compounds
Class
Allyl-type 1,3-dipolar organic compounds
Subclass
Organic nitro compounds
Intermediate Tree Nodes
C-nitro compounds
Direct Parent
Nitroaromatic compounds
Alternative Parents
N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Epoxides Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Dialkyl ether - Oxacycle - Azacycle - Organoheterocyclic compound - Oxirane - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-nitro-1-(oxiran-2-ylmethyl)imidazole
INCHI
InChI=1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2
InChIKey
SYFMSLVOHQZYEB-UHFFFAOYSA-N
Smiles
C1C(O1)CN2C=CN=C2[N+](=O)[O-]
Isomeric SMILES
C1C(O1)CN2C=CN=C2[N+](=O)[O-]
Molecular Weight
169.14
Reaxy-Rn
612095
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=612095&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Melt Point(°C)
50-55℃
Molecular Weight
169.140 g/mol
XLogP3
-0.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
169.049 Da
Monoisotopic Mass
169.049 Da
Topological Polar Surface Area
76.200 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
193.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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C2414573