Cyclohexanecarbonitrile - ≥98% , CAS No.766-05-2

CAS: 766-05-2 Cat. No.: C194969 Formula: C₇H₁₁N Molecular Weight: 109.17 EC Number: 212-157-4

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Overview

Cyclohexanecarbonitrile was used as model substrate in rhodium-catalyzed direct ortho-arylation reactions of phenylazoles using arylboron reagents. It was used as probe in the synthesis of an asymmetric, C-magnesiated nitrile

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504754450

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754450

Canonical Smiles

C1CCC(CC1)C#N

IUPAC Name

cyclohexanecarbonitrile

InChIKey

VBWIZSYFQSOUFQ-UHFFFAOYSA-N

INCHI

1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2

Isomeric SMILES

C1CCC(CC1)C#N

WGK Germany

3

Molecular Weight

109.17

Reaxy-Rn

385809

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385809&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 homomonocyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic homomonocyclic 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: 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

Chemical and Physical Properties

• Flash Point(°F): 149 °F
• Flash Point(°C): 65 °C
• Boil Point(°C): 75-76 °C
• Melt Point(°C): 11°C
• Molecular Weight: 109.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 109.089 Da
• Monoisotopic Mass: 109.089 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 766-05-2, the molecular formula is C7H11N, and the molecular weight is 109.17 g/mol. InChIKey VBWIZSYFQSOUFQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.