Cyclohexyl Isocyanide - ≥98%(GC) , CAS No.931-53-3

CAS: 931-53-3 Cat. No.: C153258 Formula: C₇H₁₁N Molecular Weight: 109.17 Beilstein Registry Number: 3662330 EC Number: 213-238-7

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS001476742 | STK893682 | Cyclohexane, isocyano- | NSC60128 | NSC-60128 | Cyclohexaneisonitrile | Ketorolac tromethamine salt | A904753 | DTXSID90239266 | CYI | Isocyanocyclohexane | Isocyano-cyclohexane | SCHEMBL243870 | N7L87QP9YG | InChI=1/C7H11N/c1-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Cyclohexyl isocyanide reacts with dimethyl acetylenedicarboxylate to give a mixture of cyclopenta[b]pyridine derivatives, azaspirononatriene derivative and the azabicyclononatriene. It reacts with dialkyl acetylenedicarboxylates to form 1:1 intermediate which on facile addition to 1-benzylisatin and tryptantrin yields highly functionalized novel unsaturated γ-spiroiminolactones.

Specifications

Synonyms

AKOS001476742 | STK893682 | Cyclohexane, isocyano- | NSC60128 | NSC-60128 | Cyclohexaneisonitrile | Ketorolac tromethamine salt | A904753 | DTXSID90239266 | CYI | Isocyanocyclohexane | Isocyano-cyclohexane | SCHEMBL243870 | N7L87QP9YG | InChI=1/C7H11N/c1-

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

508813468

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813468

Canonical Smiles

[C-]#[N+]C1CCCCC1

IUPAC Name

isocyanocyclohexane

InChIKey

XYZMOVWWVXBHDP-UHFFFAOYSA-N

INCHI

1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2

Isomeric SMILES

[C-]#[N+]C1CCCCC1

WGK Germany

3

Molecular Weight

109.17

Beilstein

3662330

Reaxy-Rn

1563093

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1563093&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic isocyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic isocyanides
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Organic isocyanide - Organopnictogen compound - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
• External Descriptors: isocyanide

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

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.45
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 77°C(lit.)
• Boil Point(°C): 78°C/27mmHg(lit.)
• Molecular Weight: 109.170 g/mol
• XLogP3: 1.700
• 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: 4.400 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