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Benzo[b]thiophene-3-carbonyl chloride - ≥95%, high purity , CAS No.39827-12-8

COA

Grade & Purity:

≥95%

Cas Number: 39827-12-8
Molecular Weight: 196.66
PubChem CID: 2776338

In stock

Item Number

B700887

Grouped product items
SKU	Size	Availability	Price	Qty
B700887-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,461.90

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 Heteroaromatic compounds Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - Thiophene carboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Thiophene - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen 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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-benzothiophene-3-carbonyl chloride
INCHI	InChI=1S/C9H5ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKey	GSMXWLPUJAYDHX-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=CS2)C(=O)Cl
Isomeric SMILES	C1=CC=C2C(=C1)C(=CS2)C(=O)Cl
PubChem CID	2776338
Molecular Weight	196.66

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	196.650 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	195.975 Da
Monoisotopic Mass	195.975 Da
Topological Polar Surface Area	45.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	195.000
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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