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Methyl 5-acetylthiophene-2-carboxylate - ≥98%, high purity , CAS No.4101-81-9

COA

Grade & Purity:

≥98%

Cas Number: 4101-81-9
Molecular Weight: 184.21
PubChem CID: 13156400

In stock

Item Number

M727345

Grouped product items
SKU	Size	Availability	Price	Qty
M727345-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$112.90
M727345-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$301.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thiophenes
    - Subclass Thiophene carboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiophenes
Subclass	Thiophene carboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Thiophene carboxylic acids and derivatives
Alternative Parents	Aryl alkyl ketones 2,5-disubstituted thiophenes Methyl esters Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Aryl ketone - Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Heteroaromatic compound - Methyl ester - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	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

Names and Identifiers

IUPAC Name	methyl 5-acetylthiophene-2-carboxylate
INCHI	InChI=1S/C8H8O3S/c1-5(9)6-3-4-7(12-6)8(10)11-2/h3-4H,1-2H3
InChIKey	ZZCGDQGSNGPPBQ-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC=C(S1)C(=O)OC
Isomeric SMILES	CC(=O)C1=CC=C(S1)C(=O)OC
PubChem CID	13156400
Molecular Weight	184.21

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	184.210 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	184.019 Da
Monoisotopic Mass	184.019 Da
Topological Polar Surface Area	71.600 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	202.000
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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