5-Norbornene-2-carbonitrile, mixture of isomers - ≥98% , CAS No.95-11-4

CAS: 95-11-4 Cat. No.: N111452 Molecular Weight: 119.16 EC Number: 202-391-5

GRADE & PURITY ≥98%

Synonyms

AC-4856 | 5-Cyano-2-norbornene | AS-19020 | Bicyclo(2.2.1)hept-5-ene-2-carbonitrile, endo- | AI3-05928 | Bicyclo[2.2.1]hept-5-ene-2-carbonitrile | bicyclo[2.2.1]-5-heptene-2-carbonitrile | DTXSID20870949 | endo-5-cyanobicyclo[2.2.1]hept-2-ene | MFCD001675

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-4856 | 5-Cyano-2-norbornene | AS-19020 | Bicyclo(2.2.1)hept-5-ene-2-carbonitrile, endo- | AI3-05928 | Bicyclo[2.2.1]hept-5-ene-2-carbonitrile | bicyclo[2.2.1]-5-heptene-2-carbonitrile | DTXSID20870949 | endo-5-cyanobicyclo[2.2.1]hept-2-ene | MFCD001675

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2CC(C1C=C2)C#N
• IUPAC Name: bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• InChIKey: BMAXQTDMWYDIJX-UHFFFAOYSA-N
• INCHI: 1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
• Isomeric SMILES: C1C2CC(C1C=C2)C#N
• WGK Germany: 3
• RTECS: RB7930000
• Molecular Weight: 119.16
• Reaxy-Rn: 2042173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042173&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 homopolycyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic homopolycyclic 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

• Refractive Index: 1.488(lit.)
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 66°C(lit.)
• Boil Point(°C): 82-86°C/10mmHg
• Melt Point(°C): 10°C
• Molecular Weight: 119.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 119.073 Da
• Monoisotopic Mass: 119.073 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1