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3-(4-Bromophenyl)-1,2,4-oxadiazole - 98%, high purity , CAS No.16013-07-3
Basic Description
Synonyms
3-(4-Bromophenyl)-1,2,4-oxadiazole | 16013-07-3 | MFCD09027281 | SCHEMBL16907809 | 4-bromophenyl-1,2,4-oxadiazole | DTXSID40649573 | AC4585 | AKOS015835677 | BS-21613 | SY024851 | 1,2,4-Oxadiazole, 3-(4-bromophenyl)- | CS-0205368 | EN300-79231 | 3-(4-bromophenyl)-1,2,4-oxadiazole,
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
Bromobenzenes Aryl bromides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-oxadiazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - 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-bromophenyl)-1,2,4-oxadiazole
INCHI
InChI=1S/C8H5BrN2O/c9-7-3-1-6(2-4-7)8-10-5-12-11-8/h1-5H
InChIKey
OOQNOWMRFJKXTC-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=NOC=N2)Br
Isomeric SMILES
C1=CC(=CC=C1C2=NOC=N2)Br
Molecular Weight
225
Reaxy-Rn
1073347
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1073347&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
225.040 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
223.959 Da
Monoisotopic Mass
223.959 Da
Topological Polar Surface Area
38.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
148.000
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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