4-(2-hydroxyethyl)benzonitrile - ≥98% , CAS No.69395-13-7

CAS: 69395-13-7 Cat. No.: H134819 Summenformel: C₉H₉NO Molekulargewicht: 147.18 EG-Nummer: 677-864-6

GRADE & PURITY ≥98%

Synonyms

A9176 | 2-(4-CYANOPHENYL)ETHAN-1-ONE | 4-cyanophenethyl alcohol | MFCD00052461 | SCHEMBL320278 | CHEBI:194819 | 2-(4-CYANOPHENYL)ETHANOL | BBL102762 | Benzonitrile,4-(2-hydroxyethyl)- | EN300-61341 | Z964982550 | p-cyanophenethylalcohol | FT-0616540 | JMD

Storage

Room temperature

Shipped In

Normal

Übersicht

application：

4-(2-Hydroxyethyl)benzonitrile is used to produce 4-(2-bromo-ethyl)-benzonitrile. It is used as organic intermediate.

Specifications

Synonyme

A9176 | 2-(4-CYANOPHENYL)ETHAN-1-ONE | 4-cyanophenethyl alcohol | MFCD00052461 | SCHEMBL320278 | CHEBI:194819 | 2-(4-CYANOPHENYL)ETHANOL | BBL102762 | Benzonitrile,4-(2-hydroxyethyl)- | EN300-61341 | Z964982550 | p-cyanophenethylalcohol | FT-0616540 | JMD

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488194045
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194045
• Kanonisches Lächeln: C1=CC(=CC=C1CCO)C#N
• IUPAC Name: 4-(2-hydroxyethyl)benzonitrile
• InChIKey: RBSJBNYPTGMZIH-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2
• Isomere SMILES: C1=CC(=CC=C1CCO)C#N
• Molekulargewicht: 147.18
• Reaxy-Rn: 4307327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4307327&ln=

Taxonomic Classification

Taxonomy Tree

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

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

• Siedepunkt (°C): 116-118°/0.5mm Hg
• Molekulargewicht: 147.170 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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