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

CAS: 24964-64-5 Cat. No.: F100743 Summenformel: NCC₆H₄CHO Molekulargewicht: 131.13 Beilstein Registry Number: 2205751 EG-Nummer: 246-549-1

QUALITÄT & REINHEIT ≥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

Übersicht

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.

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488186635

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186635

Kanonisches Lächeln

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

Isomere SMILES

C1=CC(=CC(=C1)C#N)C=O

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: insoluble in water.
• Empfindlichkeit: Air sensitive.
• Siedepunkt (°C): 210°C
• Schmelzpunkt (°C): 75-78°C
• Molekulargewicht: 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