3-Nitro-4-(oxiran-2-ylmethoxy)benzonitrile - ≥95% , CAS No.227940-83-2

CAS: 227940-83-2 Cat. No.: N971450 Molecular Weight: 220.180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(O1)COC2=C(C=C(C=C2)C#N)[N+](=O)[O-]
• IUPAC Name: 3-nitro-4-(oxiran-2-ylmethoxy)benzonitrile
• InChIKey: FGXGLHPZJRBESD-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4/c11-4-7-1-2-10(9(3-7)12(13)14)16-6-8-5-15-8/h1-3,8H,5-6H2
• Molecular Weight: 220.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzonitriles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Nitriles Epoxides Dialkyl ethers Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Benzonitrile - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Dialkyl ether - Oxirane - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxide - Organic nitrogen compound - Cyanide - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 220.180 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 220.048 Da
• Monoisotopic Mass: 220.048 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1