Chrysamminic acid , CAS No.517-92-0

CAS: 517-92-0 Cat. No.: C1002398 分子式: C₁₄H₄N₄O₁₂ 分子量: 420.200 EC番号: 208-246-2

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

C1=C(C2=C(C(=C1[N+](=O)[O-])O)C(=O)C3=C(C2=O)C(=CC(=C3O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

1,8-dihydroxy-2,4,5,7-tetranitroanthracene-9,10-dione

InChIKey

YYOOOMNEONKALI-UHFFFAOYSA-N

INCHI

1S/C14H4N4O12/c19-11-5(17(27)28)1-3(15(23)24)7-9(11)14(22)10-8(13(7)21)4(16(25)26)2-6(12(10)20)18(29)30/h1-2,19-20H

分子量

420.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Nitronaphthalenes Nitroaromatic compounds Aryl ketones Phenols Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - 1-nitronaphthalene - 2-nitronaphthalene - Nitroaromatic compound - Aryl ketone - Phenol - Vinylogous acid - Ketone - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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: 420.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 419.983 Da
• Monoisotopic Mass: 419.983 Da
• Topological Polar Surface Area: 258.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 761.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 517-92-0, the molecular formula is C14H4N4O12, and the molecular weight is 420.200 g/mol. InChIKey YYOOOMNEONKALI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.