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1-Benzyl-1H-indole-6-carbonitrile , CAS No.1030423-43-8

COA

Cas Number: 1030423-43-8
Molecular Weight: 232.28
PubChem CID: 29012020

In stock

Item Number

B165535

Grouped product items
SKU	Size	Availability	Price	Qty
B165535-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$597.90

Basic Description

Synonyms	1-BENZYL-1H-INDOLE-6-CARBONITRILE \| 1030423-43-8 \| 1-benzylindole-6-carbonitrile \| DTXSID20651891 \| MFCD15200961 \| AKOS005174244 \| CCG-277939 \| LS-04440 \| CS-0321501 \| FT-0683831
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	N-alkylindoles
Intermediate Tree Nodes	Not available
Direct Parent	N-alkylindoles
Alternative Parents	Indoles Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-alkylindole - Indole - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
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-benzylindole-6-carbonitrile
INCHI	InChI=1S/C16H12N2/c17-11-14-6-7-15-8-9-18(16(15)10-14)12-13-4-2-1-3-5-13/h1-10H,12H2
InChIKey	UYUKKLGDRIKDEO-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C#N
Isomeric SMILES	C1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C#N
PubChem CID	29012020
Molecular Weight	232.28

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	232.280 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	232.1 Da
Monoisotopic Mass	232.1 Da
Topological Polar Surface Area	28.700 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	323.000
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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