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4-Chlorobenzo[b]thiophene , CAS No.66490-33-3

COA

Cas Number: 66490-33-3
Molecular Weight: 168.64
PubChem CID: 12398605

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Item Number

C670106

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SKU	Size	Availability	Price	Qty
C670106-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$687.90

Basic Description

Synonyms	4-chlorobenzo[b]thiophene \| 4-CHLORO-1-BENZOTHIOPHENE \| 4-chlorobenzothiophene \| 4-chloro-benzo[b]thiophene \| MFCD18451627 \| Benzo[b]thiophene, 4-chloro- \| 4-chloro- Benzo[b]thiophene \| chlorobenzo[b]thiophene \| 4-chlorobenzo[b]-thiophene \| SCHEMBL827532

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	Benzenoids Aryl chlorides Thiophenes Heteroaromatic compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - 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

Names and Identifiers

IUPAC Name	4-chloro-1-benzothiophene
INCHI	InChI=1S/C8H5ClS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
InChIKey	YGYUMNQONHLLNC-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=CS2)C(=C1)Cl
Isomeric SMILES	C1=CC2=C(C=CS2)C(=C1)Cl
PubChem CID	12398605
Molecular Weight	168.64

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	168.640 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	167.98 Da
Monoisotopic Mass	167.98 Da
Topological Polar Surface Area	28.200 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	126.000
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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