3-Formylbenzonitrile - ≥99% , CAS No.24964-64-5

CAS: 24964-64-5 Cat. No.: F100743 Molecular Weight: 131.13 Beilstein Registry Number: 2205751 EC Number: 246-549-1

GRADE & PURITY ≥99%

Synonyms

3-Formylbenzonitrile | Ethyl 2,6-dichloro-5-fluornicotinoylacetate | InChI=1/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6 | 3-Cyanobenzaldehyde | 3-cyano-benzaldehyde | 3cyano-benzaldehyde | Z210802450 | STL163410 | 3-cyano benzaldehyde | 3-Formylbenzonitrile, 9

Storage

Room temperature

Shipped In

Normal

Overview

3-Formylbenzonitrile was used in the synthesis of 3-(6,6-dimethyl-5,6-dihydro-4H-benzo[7,8]chromeno[6,5-d]oxazol-2-yl)benzonitrile.

Specifications

Synonyms

3-Formylbenzonitrile | Ethyl 2, 6-dichloro-5-fluornicotinoylacetate | InChI=1/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4, 6 | 3-Cyanobenzaldehyde | 3-cyano-benzaldehyde | 3cyano-benzaldehyde | Z210802450 | STL163410 | 3-cyano benzaldehyde | 3-Formylbenzonitrile, 9

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488186635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186635
• Canonical Smiles: C1=CC(=CC(=C1)C#N)C=O
• IUPAC Name: 3-formylbenzonitrile
• InChIKey: HGZJJKZPPMFIBU-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
• Isomeric SMILES: C1=CC(=CC(=C1)C#N)C=O
• WGK Germany: 3
• Molecular Weight: 131.13
• Beilstein: 2205751
• Reaxy-Rn: 2205751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205751&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzonitrile - Benzaldehyde - Aryl-aldehyde - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in water.
• Sensitivity: Air sensitive.
• Boil Point(°C): 210°C
• Melt Point(°C): 75-78°C
• Molecular Weight: 131.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 131.037 Da
• Monoisotopic Mass: 131.037 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 167.000
• 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

References

1. Ying Wang, Zaiwen Lin, Yan Song, Haotian Wu, Jing Yu, Jiahui Zhu, Qi Liu, Ying Li, Shusen Chen, Jun Wang.  (2024)  Enhancing uranium adsorption performance through the introduction of a electron conjugation system on amidoximated phenyl natural bamboo strips.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.126389]