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Methyl 3-methylbenzo[b]thiophene-2-carboxylate - ≥98%, high purity , CAS No.3133-81-1

COA

Grade & Purity:

≥98%

Cas Number: 3133-81-1
Molecular Weight: 206.26
PubChem CID: 268658

In stock

Item Number

M696999

Grouped product items
SKU	Size	Availability	Price
M696999-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$63.90
M696999-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$312.90
M696999-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,163.90

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 Monocarboxylic acids and derivatives 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 - Monocarboxylic acid or derivatives - 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 3-methyl-1-benzothiophene-2-carboxylate
INCHI	InChI=1S/C11H10O2S/c1-7-8-5-3-4-6-9(8)14-10(7)11(12)13-2/h3-6H,1-2H3
InChIKey	FDBXIMKCWBPTDG-UHFFFAOYSA-N
Smiles	CC1=C(SC2=CC=CC=C12)C(=O)OC
Isomeric SMILES	CC1=C(SC2=CC=CC=C12)C(=O)OC
Alternate CAS	3133-81-1
PubChem CID	268658
NSC Number	108971
Molecular Weight	206.26

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	206.260 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	206.04 Da
Monoisotopic Mass	206.04 Da
Topological Polar Surface Area	54.500 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	229.000
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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