2-Cyclopropylbenzonitrile - ≥98% , CAS No.3154-99-2

CAS: 3154-99-2 Cat. No.: C727762 Formula: C₁₀H₉N Molecular Weight: 143.19 PubChem CID: 13953870

GRADE & PURITY ≥98%

Synonyms

2-cyclopropylbenzonitrile | Benzonitrile,2-cyclopropyl-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-cyclopropylbenzonitrile | Benzonitrile,2-cyclopropyl-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

Canonical Smiles

C1CC1C2=CC=CC=C2C#N

IUPAC Name

2-cyclopropylbenzonitrile

InChIKey

ZQDBFODKGYNZFK-UHFFFAOYSA-N

INCHI

1S/C10H9N/c11-7-9-3-1-2-4-10(9)8-5-6-8/h1-4,8H,5-6H2

Isomeric SMILES

C1CC1C2=CC=CC=C2C#N

PubChem CID

13953870

Molecular Weight

143.19

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 Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 143.180 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 143.073 Da
• Monoisotopic Mass: 143.073 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 184.000
• 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