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2-(Benzyloxy)-4-methyl-5-nitropyridine - ≥95%, high purity , CAS No.22754-93-4
Basic Description
Specifications & Purity
≥95%
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
Methylpyridines Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - Alkyl aryl ether - Methylpyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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
4-methyl-5-nitro-2-phenylmethoxypyridine
INCHI
InChI=1S/C13H12N2O3/c1-10-7-13(14-8-12(10)15(16)17)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey
XBBRWFKHXFNNTG-UHFFFAOYSA-N
Smiles
CC1=CC(=NC=C1[N+](=O)[O-])OCC2=CC=CC=C2
Isomeric SMILES
CC1=CC(=NC=C1[N+](=O)[O-])OCC2=CC=CC=C2
PubChem CID
56592974
Molecular Weight
244.25
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
244.250 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
244.085 Da
Monoisotopic Mass
244.085 Da
Topological Polar Surface Area
67.900 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
274.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
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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