7-Nitroisochroman - ≥95% , CAS No.444588-03-8

CAS: 444588-03-8 Cat. No.: N1052012 分子式: C₉H₉NO₃ 分子量: 179.170

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1COCC2=C1C=CC(=C2)[N+](=O)[O-]
• IUPAC Name: 7-nitro-3,4-dihydro-1H-isochromene
• InChIKey: YGESIJUSNLKASY-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3/c11-10(12)9-2-1-7-3-4-13-6-8(7)5-9/h1-2,5H,3-4,6H2
• 分子量: 179.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Nitroaromatic compounds Benzenoids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Nitroaromatic compound - Benzenoid - C-nitro compound - Organic nitro compound - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• 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

化学的性質と物理的性質

• 分子量: 179.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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