4-(Pyridin-3-yl)benzaldehyde - ≥98% , CAS No.127406-55-7

CAS: 127406-55-7 Cat. No.: P121879 Molecular Weight: 183.21 EC Number: 625-177-7

GRADE & PURITY ≥98%

Synonyms

MFCD01631910 | 4-(3-Pyridyl)benzaldehyde | 4-pyrid-3-ylbenzaldehyde | NXZUVHZZIZHEOP-UHFFFAOYSA-N | Benzaldehyde, 4-(3-pyridinyl)- | W-205283 | EN300-745584 | 3-(4-Formylphenyl)pyridine | PS-3597 | AKOS004114060 | 4-(Pyridin-3-yl)benzaldehyde, 98% | FT-06

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD01631910 | 4-(3-Pyridyl)benzaldehyde | 4-pyrid-3-ylbenzaldehyde | NXZUVHZZIZHEOP-UHFFFAOYSA-N | Benzaldehyde, 4-(3-pyridinyl)- | W-205283 | EN300-745584 | 3-(4-Formylphenyl)pyridine | PS-3597 | AKOS004114060 | 4-(Pyridin-3-yl)benzaldehyde, 98% | FT-06

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194511
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194511
• Canonical Smiles: C1=CC(=CN=C1)C2=CC=C(C=C2)C=O
• IUPAC Name: 4-pyridin-3-ylbenzaldehyde
• InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
• Isomeric SMILES: C1=CC(=CN=C1)C2=CC=C(C=C2)C=O
• WGK Germany: 3
• Molecular Weight: 183.21
• Reaxy-Rn: 9477554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9477554&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzoyl derivatives Benzaldehydes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - 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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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
• Melt Point(°C): 52-57°C
• Molecular Weight: 183.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 183.068 Da
• Monoisotopic Mass: 183.068 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 185.000
• 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