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5-Chloro-3-methylbenzo[b]thiophene-2-carboxylic acid - ≥90%, high purity , CAS No.50451-84-8

COA

Grade & Purity:

≥90%

Cas Number: 50451-84-8
Molecular Weight: 226.68
PubChem CID: 2794614

In stock

Item Number

C701206

Grouped product items
SKU	Size	Availability	Price
C701206-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$43.90
C701206-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$66.90
C701206-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$247.90
C701206-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,076.90

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 Benzenoids Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Thiophene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen 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	5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
INCHI	InChI=1S/C10H7ClO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey	KEYCXZNZFABITO-UHFFFAOYSA-N
Smiles	CC1=C(SC2=C1C=C(C=C2)Cl)C(=O)O
Isomeric SMILES	CC1=C(SC2=C1C=C(C=C2)Cl)C(=O)O
PubChem CID	2794614
Molecular Weight	226.68

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	226.680 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	225.986 Da
Monoisotopic Mass	225.986 Da
Topological Polar Surface Area	65.500 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	246.000
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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