3-(Pyrimidin-5-yl)benzaldehyde - ≥95% , CAS No.640769-70-6

CAS: 640769-70-6 Cat. No.: P194361 Molecular Weight: 184.19 PubChem CID: 4187249

GRADE & PURITY ≥95%

Synonyms

A834634 | Benzaldehyde,3-(5-pyrimidinyl)- | RAHJVJBPRWJPHE-UHFFFAOYSA-N | Z992240038 | DTXSID40400505 | AKOS004117329 | 3-Pyrimidin-5-ylbenzaldehyde | 3-Pyrimidin-5-yl-benzaldehyde | EN300-745697 | 3-(pyrimidin-5-yl)benzaldehyde | 3-pyrimidin-5-ylbenzalde

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

A834634 | Benzaldehyde, 3-(5-pyrimidinyl)- | RAHJVJBPRWJPHE-UHFFFAOYSA-N | Z992240038 | DTXSID40400505 | AKOS004117329 | 3-Pyrimidin-5-ylbenzaldehyde | 3-Pyrimidin-5-yl-benzaldehyde | EN300-745697 | 3-(pyrimidin-5-yl)benzaldehyde | 3-pyrimidin-5-ylbenzalde

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C2=CN=CN=C2)C=O
• IUPAC Name: 3-pyrimidin-5-ylbenzaldehyde
• InChIKey: RAHJVJBPRWJPHE-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-8H
• Isomeric SMILES: C1=CC(=CC(=C1)C2=CN=CN=C2)C=O
• PubChem CID: 4187249
• Molecular Weight: 184.19

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: Phenylpyrimidines
• Alternative Parents: Benzoyl derivatives Benzaldehydes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - Benzaldehyde - Benzoyl - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Aldehyde - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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: air sensitive
• Molecular Weight: 184.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 184.064 Da
• Monoisotopic Mass: 184.064 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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