Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Thiophenes
Subclass	Thiophene carboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Thiophene carboxylic acids and derivatives
Alternative Parents	Aryl chlorides Vinylogous halides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Thiophene carboxylic acid or derivatives - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Fecha	Articulo
L1825158	Certificate of Analysis	May 21, 2026	M134469
L1825159	Certificate of Analysis	Sep 13, 2022	M134469

Propiedades químicas y físicas

Peso molecular	176.620 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	175.97 Da
Monoisotopic Mass	175.97 Da
Topological Polar Surface Area	54.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	140.000
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

Calculadoras de soluciones

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Reseñas

Pubchem Sid	504761983
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504761983
Sonrisas canónicas	COC(=O)C1=C(C=CS1)Cl
IUPAC Name	methyl 3-chlorothiophene-2-carboxylate
InChIKey	ZWKYYONTMGVPSP-UHFFFAOYSA-N
INCHI	1S/C6H5ClO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
Isómeros SMILES	COC(=O)C1=C(C=CS1)Cl
Peso molecular	176.62
Reaxy-Rn	6476658
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6476658&ln=

Methyl 3-chlorothiophene-2-carboxylate - ≥97% , CAS No.88105-17-3

Specifications