1H-pyrrole-2-carbonitrile - ≥98% , CAS No.4513-94-4

CAS: 4513-94-4 Cat. No.: H134165 Molecular Weight: 92.1 EC Number: 627-592-9

GRADE & PURITY ≥98%

Synonyms

2-Methyl-4-((o-tolyl)azo)aniline | 1H-pyrrol-2-kohlenitrile | Pyrrole-2-carbonitrile | BCP30699 | NSC106054 | NSC-106054 | EN300-93812 | MFCD00234061 | cyanopyrrole | FT-0647126 | PB21690 | SY012801 | Pyrrole-2-carbonitrile;2-cyanopyrrole;2-cyano-pyrrol |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

application：

Pyrrole-2-carbonitrile is useful in addition reactions and in heterocycle formation. It acts as a heterocyclic building block in synthetic chemistry. Further, it is used in the preparation of 4-iodopyrrole-2-carbonitrile.

Specifications

Synonyms

2-Methyl-4-((o-tolyl)azo)aniline | 1H-pyrrol-2-kohlenitrile | Pyrrole-2-carbonitrile | BCP30699 | NSC106054 | NSC-106054 | EN300-93812 | MFCD00234061 | cyanopyrrole | FT-0647126 | PB21690 | SY012801 | Pyrrole-2-carbonitrile;2-cyanopyrrole;2-cyano-pyrrol |

Specifications & Purity

≥98%

Storage

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504757153
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757153
• Canonical Smiles: C1=CNC(=C1)C#N
• IUPAC Name: 1H-pyrrole-2-carbonitrile
• InChIKey: BQMPGKPTOHKYHS-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
• Isomeric SMILES: C1=CNC(=C1)C#N
• WGK Germany: 3
• Molecular Weight: 92.1
• Reaxy-Rn: 107047
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107047&ln=

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 Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Substituted pyrrole - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - 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

Data sources

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

Chemical and Physical Properties

• Solubility: Miscible with benzene, dichloromethane, tertrahydrofuran, dimethylformamide and acetonitrile.
• Sensitivity: Air & Light Sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 92-94°C/2mmHg
• Molecular Weight: 92.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 92.0374 Da
• Monoisotopic Mass: 92.0374 Da
• Topological Polar Surface Area: 39.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 99.900
• 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

References

1. Lei Yuan, Leihao Zhang, Guilin Li, Shaojuan Zeng, Qizhou Xue, Chongyang Jiang, Xiangping Zhang.  (2023)  Phenoxy-Nitrile Bifunctional Ionic Liquid for Efficient Electroreduction of CO2 to Oxalate.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c02876]