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

CAS: 69395-13-7 Cat. No.: H134819 Molecular Weight: 147.18 EC Number: 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

Overview

application：

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

Specifications

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194045
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194045
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1CCO)C#N
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 116-118°/0.5mm Hg
• Molecular Weight: 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