3-Formyl-4-hydroxybenzonitrile - ≥95% , CAS No.74901-29-4

CAS: 74901-29-4 Cat. No.: F590076 Summenformel: C₈H₅NO₂ Molekulargewicht: 147.13 EG-Nummer: 888-551-0

GRADE & PURITY ≥95%

Synonyms

2-Hydroxy-5-cyanobenzaldehyde | A838258 | SCHEMBL1405179 | 5-Cyano-2-hydroxybenzaldehyde | MFCD09839541 | 3-FORMYL-4-HYDROXY BENZONITRILE | SY026395 | 3-formyl-4-hydroxybenzonitrile | 3-formyl-4-hydroxy-benzonitrile | BB 0257477 | 5-cyano-salicylaldehyde

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

2-Hydroxy-5-cyanobenzaldehyde | A838258 | SCHEMBL1405179 | 5-Cyano-2-hydroxybenzaldehyde | MFCD09839541 | 3-FORMYL-4-HYDROXY BENZONITRILE | SY026395 | 3-formyl-4-hydroxybenzonitrile | 3-formyl-4-hydroxy-benzonitrile | BB 0257477 | 5-cyano-salicylaldehyde

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=C(C=C1C#N)C=O)O

IUPAC Name

3-formyl-4-hydroxybenzonitrile

InChIKey

PHIANFGZFLCRDV-UHFFFAOYSA-N

INCHI

1S/C8H5NO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H

Isomere SMILES

C1=CC(=C(C=C1C#N)C=O)O

Molekulargewicht

147.13

Reaxy-Rn

3088699

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3088699&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Aldehydes
          • Ebene6 Aryl-aldehydes
            • Ebene7 Benzaldehydes
              • Ebene8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Benzoyl derivatives Benzonitriles 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzonitrile - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carbonitrile - Nitrile - Organic nitrogen compound - Organic oxide - Cyanide - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 147.130 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 147.032 Da
• Monoisotopic Mass: 147.032 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 194.000
• 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