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2-(1H-pyrrol-2-yl)acetonitrile - ≥95%, high purity , CAS No.50551-29-6

COA

Grade & Purity:

≥95%

Cas Number: 50551-29-6
Molecular Weight: 106.13
PubChem CID: 13067931

In stock

Item Number

A727288

Grouped product items
SKU	Size	Availability	Price	Qty
A727288-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$716.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrroles
    - Subclass Substituted pyrroles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Substituted pyrroles
Intermediate Tree Nodes	Not available
Direct Parent	Substituted pyrroles
Alternative Parents	Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Substituted pyrrole - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
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	2-(1H-pyrrol-2-yl)acetonitrile
INCHI	InChI=1S/C6H6N2/c7-4-3-6-2-1-5-8-6/h1-2,5,8H,3H2
InChIKey	MKVATVUOVMCHJJ-UHFFFAOYSA-N
Smiles	C1=CNC(=C1)CC#N
Isomeric SMILES	C1=CNC(=C1)CC#N
PubChem CID	13067931
Molecular Weight	106.13

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	106.130 g/mol
XLogP3	0.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	106.053 Da
Monoisotopic Mass	106.053 Da
Topological Polar Surface Area	39.600 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	111.000
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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