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3-(4-Chloro-1-oxobutyl)indole-5-carbonitrile - ≥98%, high purity , CAS No.276863-95-7

COA

Grade & Purity:

≥98%

Cas Number: 276863-95-7
Molecular Weight: 246.69
PubChem CID: 10220528

In stock

Item Number

I710601

Grouped product items
SKU	Size	Availability	Price	Qty
I710601-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$352.90
I710601-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$834.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives
    - Subclass Indoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indoles
Intermediate Tree Nodes	Not available
Direct Parent	Indoles
Alternative Parents	Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indole - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Ketone - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
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	3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile
INCHI	InChI=1S/C13H11ClN2O/c14-5-1-2-13(17)11-8-16-12-4-3-9(7-15)6-10(11)12/h3-4,6,8,16H,1-2,5H2
InChIKey	DFORIOBMTPKWPE-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=C1C#N)C(=CN2)C(=O)CCCCl
Isomeric SMILES	C1=CC2=C(C=C1C#N)C(=CN2)C(=O)CCCCl
PubChem CID	10220528
Molecular Weight	246.69

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	246.690 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	246.056 Da
Monoisotopic Mass	246.056 Da
Topological Polar Surface Area	56.700 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	336.000
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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