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3-(4-Fluorophenyl)-5-methyl-1,2,4-oxadiazole - 98%, high purity , CAS No.196301-98-1
Basic Description
Synonyms
3-(4-FLUOROPHENYL)-5-METHYL-1,2,4-OXADIAZOLE | 196301-98-1 | SCHEMBL2360966 | DTXSID20682049 | WHA30198 | MFCD17214258 | AKOS015853544 | BS-25025 | CS-0449127 | FT-0756688
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxadiazoles
Intermediate Tree Nodes
1,2,4-oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Fluorobenzenes Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-oxadiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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
IUPAC Name
3-(4-fluorophenyl)-5-methyl-1,2,4-oxadiazole
INCHI
InChI=1S/C9H7FN2O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKey
VXNKMOCSLKMDHE-UHFFFAOYSA-N
Smiles
CC1=NC(=NO1)C2=CC=C(C=C2)F
Isomeric SMILES
CC1=NC(=NO1)C2=CC=C(C=C2)F
Molecular Weight
178.2
Reaxy-Rn
7759745
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7759745&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
178.160 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
178.054 Da
Monoisotopic Mass
178.054 Da
Topological Polar Surface Area
38.900 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
171.000
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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