4-Formylbenzonitrile - ≥98% , CAS No.105-07-7

CAS: 105-07-7 Cat. No.: F100751 Summenformel: C₈H₅NO Molekulargewicht: 131.13 Beilstein Registry Number: 606473 EG-Nummer: 203-267-3

GRADE & PURITY ≥98%

Synonyms

STR00719 | 4-Formylbenzonitrile | 4-FormYl-Benzonitrile | p-Cyanobenzaldehyde | AKOS000119506 | STK501695 | NSC5091 | NSC-5091 | UNII-DWH62Y9TCA | MFCD00003376 | 4-methanoylbenzenecarbonitrile | Benzaldehyde, p-cyano- | W-108795 | p-cyano benzaldehyde | C

Storage

Room temperature,Argon charged

Shipped In

Normal

Übersicht

It can be used in the synthesis of various boron-dipyrromethenes (BODIPY), porphyrins, corroles and other related macrocycles.

Specifications

Synonyme

STR00719 | 4-Formylbenzonitrile | 4-FormYl-Benzonitrile | p-Cyanobenzaldehyde | AKOS000119506 | STK501695 | NSC5091 | NSC-5091 | UNII-DWH62Y9TCA | MFCD00003376 | 4-methanoylbenzenecarbonitrile | Benzaldehyde, p-cyano- | W-108795 | p-cyano benzaldehyde | C

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504754022
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754022
• Kanonisches Lächeln: C1=CC(=CC=C1C=O)C#N
• IUPAC Name: 4-formylbenzonitrile
• InChIKey: WZWIQYMTQZCSKI-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
• Isomere SMILES: C1=CC(=CC=C1C=O)C#N
• WGK Deutschland: 3
• RTECS: CU5250000
• Molekulargewicht: 131.13
• Beilstein: 606473
• Reaxy-Rn: 606473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606473&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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: It is soluble in water, ethanol, ether and chloroform.
• Empfindlichkeit: Air sensitive.
• Siedepunkt (°C): 133°C/12mmHg
• Schmelzpunkt (°C): 100-102°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: 159.000
• 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