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Methyl benzothiophene-3-carboxylate - ≥98%, high purity , CAS No.22913-25-3

COA

Grade & Purity:

≥98%

Cas Number: 22913-25-3
Molecular Weight: 192.24
PubChem CID: 12514024

In stock

Item Number

M726873

Grouped product items
SKU	Size	Availability	Price	Qty
M726873-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$84.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiophenes
    - Subclass 1-benzothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	Thiophene carboxylic acids and derivatives Benzenoids Methyl esters Heteroaromatic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - Thiophene carboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Methyl ester - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
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-benzothiophene-3-carboxylate
INCHI	InChI=1S/C10H8O2S/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKey	FSJAXBXCHWMNAB-UHFFFAOYSA-N
Smiles	COC(=O)C1=CSC2=CC=CC=C21
Isomeric SMILES	COC(=O)C1=CSC2=CC=CC=C21
PubChem CID	12514024
Molecular Weight	192.24

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	192.240 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	192.025 Da
Monoisotopic Mass	192.025 Da
Topological Polar Surface Area	54.500 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205.000
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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