(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)acetonitrile - ≥95% , CAS No.881044-61-7

CAS: 881044-61-7 Cat. No.: D1301819 Molecular Weight: 239.25 PubChem CID: 7536467

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)CC#N
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)acetonitrile
• InChIKey: MKLQRUHBXYASQJ-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO4S/c11-3-6-16(12,13)8-1-2-9-10(7-8)15-5-4-14-9/h1-2,7H,4-6H2
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)S(=O)(=O)CC#N
• PubChem CID: 7536467
• Molecular Weight: 239.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Sulfones Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Para-dioxin - Benzenoid - Sulfone - Sulfonyl - Ether - Carbonitrile - Nitrile - Oxacycle - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 239.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 239.025 Da
• Monoisotopic Mass: 239.025 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 391.000
• 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