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3-(4-Bromophenyl)-1,2,4-oxadiazol-5(4H)-one - 97%, high purity , CAS No.16672-19-8

COA

Grade & Purity:

≥97%

Cas Number: 16672-19-8
Molecular Weight: 241
PubChem CID: 135741322

In stock

Item Number

B181951

Grouped product items
SKU	Size	Availability	Price	Qty
B181951-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,175.90
B181951-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,197.90

Basic Description

Synonyms	3-(4-BROMOPHENYL)-1,2,4-OXADIAZOL-5(4H)-ONE \| 16672-19-8 \| 3-(4-bromophenyl)-2H-1,2,4-oxadiazol-5-one \| 3-(4-BROMOPHENYL)-4H-1,2,4-OXADIAZOL-5-ONE \| SCHEMBL15059787 \| DTXSID30546966 \| INJVJPDDSBYUMW-UHFFFAOYSA-N \| AMY11274 \| MFCD11504920 \| AKOS010212389 \| BS-21685 \| CS-0207945
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Oxadiazoles
      - Level5 1,2,4-oxadiazoles
        Level6 Phenyloxadiazoles

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 Organic oxides 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 oxide - 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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one
INCHI	InChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKey	INJVJPDDSBYUMW-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C2=NOC(=O)N2)Br
Isomeric SMILES	C1=CC(=CC=C1C2=NOC(=O)N2)Br
Molecular Weight	241
Reaxy-Rn	979568
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=979568&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	241.040 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	239.953 Da
Monoisotopic Mass	239.953 Da
Topological Polar Surface Area	50.700 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	247.000
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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