Skip to the beginning of the images gallery

2-(Pyrrolidin-1-yl)benzonitrile - ≥98%, high purity , CAS No.20925-25-1

COA

Grade & Purity:

≥98%

Cas Number: 20925-25-1
Molecular Weight: 172.23
PubChem CID: 12517251

In stock

Item Number

B726880

Grouped product items
SKU	Size	Availability	Price	Qty
B726880-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$243.90
B726880-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$835.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolidines
    - Subclass Phenylpyrrolidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	Phenylpyrrolidines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrrolidines
Alternative Parents	Dialkylarylamines Benzonitriles Aniline and substituted anilines Pyrroles Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1-phenylpyrrolidine - Benzonitrile - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Pyrrole - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Organic nitrogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Cyanide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
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-pyrrolidin-1-ylbenzonitrile
INCHI	InChI=1S/C11H12N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2
InChIKey	YUKHVYSSBBOQJW-UHFFFAOYSA-N
Smiles	C1CCN(C1)C2=CC=CC=C2C#N
Isomeric SMILES	C1CCN(C1)C2=CC=CC=C2C#N
PubChem CID	12517251
Molecular Weight	172.23

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	172.230 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	172.1 Da
Monoisotopic Mass	172.1 Da
Topological Polar Surface Area	27.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	209.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration

2-(Pyrrolidin-1-yl)benzonitrile - ≥98%, high purity , CAS No.20925-25-1

Basic Description