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Methyl 1，2，3-Benzothiadiazole-5-carboxylate - ≥95%, high purity , CAS No.23616-15-1

COA

Grade & Purity:

≥95%

Cas Number: 23616-15-1
Molecular Weight: 194.21
PubChem CID: 2736813

In stock

Item Number

M700036

Grouped product items
SKU	Size	Availability	Price	Qty
M700036-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$650.90
M700036-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,340.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiadiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiadiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiadiazoles
Alternative Parents	Benzenoids Thiadiazoles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,2,3-benzothiadiazole - Benzenoid - Azole - Thiadiazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
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	methyl 1,2,3-benzothiadiazole-5-carboxylate
INCHI	InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-7-6(4-5)9-10-13-7/h2-4H,1H3
InChIKey	JCRFJMHWEAYQAA-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC2=C(C=C1)SN=N2
Isomeric SMILES	COC(=O)C1=CC2=C(C=C1)SN=N2
PubChem CID	2736813
Molecular Weight	194.21

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	194.210 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	194.015 Da
Monoisotopic Mass	194.015 Da
Topological Polar Surface Area	80.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	212.000
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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