Isobutyronitrile - ≥99.2% , CAS No.78-82-0

CAS: 78-82-0 Cat. No.: I475044 Formula: C₄H₇N Molecular Weight: 69.11 EC Number: 201-147-5

GRADE & PURITY ≥99.2%

Synonyms

Isopropyl Cyanide | 2-Methylpropionitrile

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Description

Isobutyronitrile (IBN) is an aliphatic nitrile. It is widely used as a solvent for electrochemical analyses. IBN can be prepared from amino acids, via anaerobic degradation. It undergoes oxidative dehydrogenation in the presence of an iron phosphate catalyst to afford methacrylonitrile, acetone, carbon oxides and traces of cyanic acid.

Specifications

Synonyms

Isopropyl Cyanide | 2-Methylpropionitrile

Specifications & Purity

≥99.2%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥99.2%

Names and Identifiers

Pubchem Sid

488180096

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180096

Canonical Smiles

CC(C)C#N

IUPAC Name

2-methylpropanenitrile

InChIKey

LRDFRRGEGBBSRN-UHFFFAOYSA-N

INCHI

1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

Isomeric SMILES

CC(C)C#N

WGK Germany

2

RTECS

TZ4900000

UN Number

2284

Packing Group

II

Molecular Weight

69.11

Reaxy-Rn

1340512

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1340512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: a small molecule

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(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

Lymphoblastoid cell (5959 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

• Solubility: Slightly soluble water; Easily soluble in alcohol and ether; Soluble in acetone
• Sensitivity: Moisture sensitive; Heat sensitive
• Refractive Index: 1.3740
• Flash Point(°F): 46.4 °F
• Flash Point(°C): 8 °C
• Boil Point(°C): 107°C
• Melt Point(°C): -75°C
• Molecular Weight: 69.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 69.0578 Da
• Monoisotopic Mass: 69.0578 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 55.300
• 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