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Ethyl 3-(4-(trifluoromethyl)phenyl)-1，2，4-oxadiazole-5-carboxylate - ≥98%, high purity , CAS No.163719-82-2
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxadiazoles
Intermediate Tree Nodes
1,2,4-oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Trifluoromethylbenzenes Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-oxadiazole - Trifluoromethylbenzene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
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
INCHI
InChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-16-9(17-20-10)7-3-5-8(6-4-7)12(13,14)15/h3-6H,2H2,1H3
InChIKey
VDTVVMFQLPTAOT-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=NC(=NO1)C2=CC=C(C=C2)C(F)(F)F
Isomeric SMILES
CCOC(=O)C1=NC(=NO1)C2=CC=C(C=C2)C(F)(F)F
Molecular Weight
286.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
286.210 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
4
Exact Mass
286.057 Da
Monoisotopic Mass
286.057 Da
Topological Polar Surface Area
65.200 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
343.000
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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