3-(2H-1,3-Benzodioxol-5-yl)-3-oxopropanenitrile - ≥97% , CAS No.96220-14-3

CAS: 96220-14-3 Cat. No.: H1070528 Molecular Weight: 189.17 EC Number: 821-712-5 PubChem CID: 19616538

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C(=O)CC#N
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-oxopropanenitrile
• InChIKey: WSZFLWZOMWQGPD-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO3/c11-4-3-8(12)7-1-2-9-10(5-7)14-6-13-9/h1-2,5H,3,6H2
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CC#N
• PubChem CID: 19616538
• Molecular Weight: 189.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aryl alkyl ketones Benzenoids Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Ketone - Oxacycle - Nitrile - Carbonitrile - Acetal - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aldehyde - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

• Melt Point(°C): 133-135°
• Molecular Weight: 189.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.043 Da
• Monoisotopic Mass: 189.043 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 280.000
• 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