2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile - ≥98% , CAS No.865758-96-9

CAS: 865758-96-9 Cat. No.: C304794 Molecular Weight: 275.69 EC Number: 695-742-0

GRADE & PURITY ≥98%

Synonyms

2-[(6-Chloro-3-methyl-2,4-dioxo-1-pyrimidyl)methyl]benzonitrile | 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile | SCHEMBL389683 | 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H) -yl)methyl)benzonitrile | 2-[(6-CHLORO-3,4-DIH

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-[(6-Chloro-3-methyl-2, 4-dioxo-1-pyrimidyl)methyl]benzonitrile | 2-[(6-chloro-3-methyl-2, 4-dioxopyrimidin-1-yl)methyl]benzonitrile | SCHEMBL389683 | 2-((6-chloro-3-methyl-2, 4-dioxo-3, 4-dihydropyrimidin-1(2H) -yl)methyl)benzonitrile | 2-[(6-CHLORO-3, 4-DIH

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

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: 504766321
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766321
• Canonical Smiles: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)Cl
• IUPAC Name: 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
• InChIKey: BVUJISIVAHYNLI-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
• Isomeric SMILES: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)Cl
• Molecular Weight: 275.69
• Reaxy-Rn: 11069765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11069765&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Pyrimidones Halopyrimidines Hydropyrimidines Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Lactam - Urea - Azacycle - Nitrile - Carbonitrile - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: DMSO (Soluble, Sonicated), Methanol (Slightly, Heated, Sonicated)
• Melt Point(°C): 162-164°C
• Molecular Weight: 275.690 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 275.046 Da
• Monoisotopic Mass: 275.046 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 480.000
• 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