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2-(5-Methyl-1，3，4-oxadiazol-2-yl)acetonitrile - ≥95%, high purity , CAS No.130781-63-4

COA

Grade & Purity:

≥95%

Cas Number: 130781-63-4
Molecular Weight: 123.12
PubChem CID: 45791256

In stock

Item Number

A732637

Grouped product items
SKU	Size	Availability	Price	Qty
A732637-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$361.90
A732637-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$724.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Oxadiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Oxadiazoles
Intermediate Tree Nodes	Not available
Direct Parent	1,3,4-oxadiazoles
Alternative Parents	Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - 1,3,4-oxadiazole - Oxacycle - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 3, and 4, respectively.
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	2-(5-methyl-1,3,4-oxadiazol-2-yl)acetonitrile
INCHI	InChI=1S/C5H5N3O/c1-4-7-8-5(9-4)2-3-6/h2H2,1H3
InChIKey	OFZOFWLYCRPADL-UHFFFAOYSA-N
Smiles	CC1=NN=C(O1)CC#N
Isomeric SMILES	CC1=NN=C(O1)CC#N
PubChem CID	45791256
Molecular Weight	123.12

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	123.110 g/mol
XLogP3	-0.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	123.043 Da
Monoisotopic Mass	123.043 Da
Topological Polar Surface Area	62.700 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	138.000
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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