2-(2-Methylphenyl)pyrimidine-5-carbaldehyde - ≥95% , CAS No.876710-73-5

CAS: 876710-73-5 Cat. No.: M1055048 PubChem CID: 6483894

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C2=NC=C(C=N2)C=O
• IUPAC Name: 2-(2-methylphenyl)pyrimidine-5-carbaldehyde
• InChIKey: YEDAXYCLTUUWOY-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O/c1-9-4-2-3-5-11(9)12-13-6-10(8-15)7-14-12/h2-8H,1H3
• Isomeric SMILES: CC1=CC=CC=C1C2=NC=C(C=N2)C=O
• Alternate CAS: 876710-73-5
• PubChem CID: 6483894

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aryl-aldehydes Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Toluene - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

• Molecular Weight: 198.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 198.079 Da
• Monoisotopic Mass: 198.079 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• 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