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2-Methylbenzo[d]thiazole-5-carbonitrile - ≥97%, high purity , CAS No.90418-93-2

COA

Grade & Purity:

≥97%

Cas Number: 90418-93-2
Molecular Weight: 174.22
EC Number: 849-168-4
PubChem CID: 15089712

In stock

Item Number

M728225

Grouped product items
SKU	Size	Availability	Price	Qty
M728225-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$68.90
M728225-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$182.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Benzenoids Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
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-methyl-1,3-benzothiazole-5-carbonitrile
INCHI	InChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3
InChIKey	LMGBAGZYSFICDQ-UHFFFAOYSA-N
Smiles	CC1=NC2=C(S1)C=CC(=C2)C#N
Isomeric SMILES	CC1=NC2=C(S1)C=CC(=C2)C#N
Alternate CAS	90418-93-2
PubChem CID	15089712
Molecular Weight	174.22

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	174.220 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	174.025 Da
Monoisotopic Mass	174.025 Da
Topological Polar Surface Area	64.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	220.000
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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