Isopropenyl p-nitrophenyl carbonate - ≥95% , CAS No.96916-42-6

CAS: 96916-42-6 Cat. No.: I986391 PubChem CID: 22271989

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) prop-1-en-2-yl carbonate
• InChIKey: RAYSDFXTXTZOJU-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO5/c1-7(2)15-10(12)16-9-5-3-8(4-6-9)11(13)14/h3-6H,1H2,2H3
• Isomeric SMILES: CC(=C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• PubChem CID: 22271989

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: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Carbonic acid diesters Enol esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Carbonic acid diester - Enol ester - C-nitro compound - Organic nitro compound - Carbonic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 223.180 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 223.048 Da
• Monoisotopic Mass: 223.048 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 288.000
• 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