5-Ethoxy-2-nitrobenzonitrile - ≥96% , CAS No.1415819-87-2

CAS: 1415819-87-2 Cat. No.: E1271157 Molecular Weight: 192.17 PubChem CID: 75487785

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCOC1=CC(=C(C=C1)[N+](=O)[O-])C#N
• IUPAC Name: 5-ethoxy-2-nitrobenzonitrile
• InChIKey: FKHDQGBZQJRJNV-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O3/c1-2-14-8-3-4-9(11(12)13)7(5-8)6-10/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC1=CC(=C(C=C1)[N+](=O)[O-])C#N
• PubChem CID: 75487785
• Molecular Weight: 192.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzonitriles Alkyl aryl ethers Trialkylamines Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Phenoxy compound - Nitroaromatic compound - Phenol ether - Benzonitrile - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - Tertiary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Ether - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 192.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.053 Da
• Monoisotopic Mass: 192.053 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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