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4-Methyl-2-(2-nitrophenyl)oxazole - 97%, high purity , CAS No.951884-48-3
Basic Description
Synonyms
4-Methyl-2-(2-nitrophenyl)oxazole | 951884-48-3 | 4-Methyl-2-(2-nitrophenyl)-1,3-oxazole | DTXSID10650030 | BNB88448 | MFCD09801027 | AKOS015842178 | BS-23264 | A859172
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
Nitrobenzenes Nitroaromatic compounds 2,4-disubstituted oxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,3-oxazole - Nitrobenzene - Nitroaromatic compound - 2,4-disubstituted 1,3-oxazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Oxacycle - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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-2-(2-nitrophenyl)-1,3-oxazole
INCHI
InChI=1S/C10H8N2O3/c1-7-6-15-10(11-7)8-4-2-3-5-9(8)12(13)14/h2-6H,1H3
InChIKey
XKVKKDJHKSYZSZ-UHFFFAOYSA-N
Smiles
CC1=COC(=N1)C2=CC=CC=C2[N+](=O)[O-]
Isomeric SMILES
CC1=COC(=N1)C2=CC=CC=C2[N+](=O)[O-]
PubChem CID
26369986
Molecular Weight
204.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
204.180 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
204.053 Da
Monoisotopic Mass
204.053 Da
Topological Polar Surface Area
71.900 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
241.000
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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