6-chloropyrimidine-4-carbonitrile - ≥97% , CAS No.939986-65-9

CAS: 939986-65-9 Cat. No.: C178359 Molecular Weight: 139.54 EC Number: 826-745-9

GRADE & PURITY ≥97%

Synonyms

6-chloro-pyrimidine-4-carbonitrile | 6-chloropyrimidine-4-carbonitrile | AKOS006329979 | 4-CHLORO-6-CYANOPYRIMIDINE | AB50837 | 6-cyano-4-chloropyrimidine | P10731 | 6-CHLORO-4-PYRIMIDINECARBONITRILE | FT-0746057 | AJRPBTWNTZPVSO-UHFFFAOYSA-N | SCHEMBL166

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-chloro-pyrimidine-4-carbonitrile | 6-chloropyrimidine-4-carbonitrile | AKOS006329979 | 4-CHLORO-6-CYANOPYRIMIDINE | AB50837 | 6-cyano-4-chloropyrimidine | P10731 | 6-CHLORO-4-PYRIMIDINECARBONITRILE | FT-0746057 | AJRPBTWNTZPVSO-UHFFFAOYSA-N | SCHEMBL166

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(N=CN=C1Cl)C#N
• IUPAC Name: 6-chloropyrimidine-4-carbonitrile
• InChIKey: AJRPBTWNTZPVSO-UHFFFAOYSA-N
• INCHI: 1S/C5H2ClN3/c6-5-1-4(2-7)8-3-9-5/h1,3H
• Isomeric SMILES: C1=C(N=CN=C1Cl)C#N
• Molecular Weight: 139.54
• Reaxy-Rn: 14198201
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14198201&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring 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

• Sensitivity: Light sensitive
• Molecular Weight: 139.540 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 138.994 Da
• Monoisotopic Mass: 138.994 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 138.000
• 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