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1-Chloroisoquinoline-4-carbonitrile - 95%, high purity , CAS No.53491-80-8

COA

Grade & Purity:

≥95%

Cas Number: 53491-80-8
Molecular Weight: 188.6
PubChem CID: 13126946

In stock

Item Number

C185053

Grouped product items
SKU	Size	Availability	Price
C185053-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$61.90
C185053-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$102.90
C185053-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$288.90
C185053-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,296.90

View related series

1-Chloro-4-cyanoisoquinoline (1) Aromatic heterocyclic compounds (462) Hheteroaromatic (111) Isoquinoline (10) Isoquinolines (10) Molecular block (319)

Basic Description

Synonyms	1-Chloroisoquinoline-4-carbonitrile \| 53491-80-8 \| MFCD13193485 \| 1-chloro-4-cyanoisoquinoline \| 4-Isoquinolinecarbonitrile, 1-chloro- \| SCHEMBL2707163 \| DTXSID70520144 \| FMQOMPVZLLUVOD-UHFFFAOYSA-N \| AKOS015851237 \| FS-2987 \| DS-11831 \| SY104861 \| CS-0019217 \| FT-0762851 \| J-504530
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoquinolines and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolines and derivatives
Alternative Parents	2-halopyridines Benzenoids Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinoline - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Cyanide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
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	1-chloroisoquinoline-4-carbonitrile
INCHI	InChI=1S/C10H5ClN2/c11-10-9-4-2-1-3-8(9)7(5-12)6-13-10/h1-4,6H
InChIKey	FMQOMPVZLLUVOD-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=CN=C2Cl)C#N
Isomeric SMILES	C1=CC=C2C(=C1)C(=CN=C2Cl)C#N
Molecular Weight	188.6
Reaxy-Rn	4402630
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4402630&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	188.610 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	188.014 Da
Monoisotopic Mass	188.014 Da
Topological Polar Surface Area	36.700 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	232.000
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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