4-(Hydroxymethyl)benzonitrile - ≥97% , CAS No.874-89-5

CAS: 874-89-5 Cat. No.: H124046 Summenformel: C₈H₇NO Molekulargewicht: 133.15 Beilstein Registry Number: 2206193 EG-Nummer: 628-080-8

QUALITÄT & REINHEIT ≥97%

Synonyms

A23220 | DTXSID90236331 | 4-hydroxymethylbenzonitrile | 4-Hydroxymethyl-benzonitrile | AKOS000249162 | CCRIS 5116 | SY025114 | F0001-0101 | 4-(Hydroxymethyl)benzonitrile | 4-(hydroxymethyl)-benzonitrile | 4(hydroxymethyl)-benzonitrile | 4-cyanobenzenemeth

Storage

Room temperature

Shipped In

Normal

Übersicht

Product Describtion:

4-(Hydroxymethyl)benzonitrile can be synthesized via hydrosilylation reaction in the presence of Fe complex Bu4N[Fe(CO)3(NO)] [catalyst]. It can also be prepared from 4-(aminomethyl) benzyl alcohol.

Product Application：

4-(Hydroxymethyl)benzonitrile [p-(hydroxymethyl)benzonitrile] may be used to synthesize p-((vinyloxy)methyl)benzonitrile (VOMBN).

Spezifikationen

Synonyme

A23220 | DTXSID90236331 | 4-hydroxymethylbenzonitrile | 4-Hydroxymethyl-benzonitrile | AKOS000249162 | CCRIS 5116 | SY025114 | F0001-0101 | 4-(Hydroxymethyl)benzonitrile | 4-(hydroxymethyl)-benzonitrile | 4(hydroxymethyl)-benzonitrile | 4-cyanobenzenemeth

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488188318

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188318

Kanonisches Lächeln

C1=CC(=CC=C1CO)C#N

IUPAC Name

4-(hydroxymethyl)benzonitrile

InChIKey

XAASLEJRGFPHEV-UHFFFAOYSA-N

INCHI

1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2

Isomere SMILES

C1=CC(=CC=C1CO)C#N

WGK Deutschland

3

Molekulargewicht

133.15

Beilstein

2206193

Reaxy-Rn

2206193

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206193&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Benzonitriles Nitriles Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

• Löslichkeit: Insoluble in water.
• Flammpunkt (°F): 230 °F
• Flammpunkt (°C): 110 °C
• Schmelzpunkt (°C): 39-43°C
• Molekulargewicht: 133.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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