Benzo[e]isatin - ≥97% , CAS No.5588-87-4

CAS: 5588-87-4 Cat. No.: B696299 分子式: C₁₂H₇NO₂ 分子量: 197.19

GRADE & PURITY ≥97%

Synonyms

4,5-Benzoisatin | 1H-Benz[e]indole-1,2(3H)-dione | 3H-benzo[e]indole-1,2-dione | Benz(e)isatin | benzindole-2,3-dione | 1H-benzo[e]indole-1,2(3H)-dione

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

同義語

4,5-Benzoisatin | 1H-Benz[e]indole-1,2(3H)-dione | 3H-benzo[e]indole-1,2-dione | Benz(e)isatin | benzindole-2,3-dione | 1H-benzo[e]indole-1,2(3H)-dione

仕様と純度

≥97%

保管条件

Protected from light,Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)N3
• IUPAC Name: 3H-benzo[e]indole-1,2-dione
• InChIKey: RVZFBDVLNFODOM-UHFFFAOYSA-N
• INCHI: 1S/C12H7NO2/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)13-12(11)15/h1-6H,(H,13,14,15)
• 異性体SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=O)N3
• 代替CAS番号: 5588-87-4
• 分子量: 197.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Indolines Aryl ketones Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Indole or derivatives - Dihydroindole - Aryl ketone - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• 感度: Light sensitive
• 融点（°C）: 180-200℃
• 分子量: 197.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 197.048 Da
• Monoisotopic Mass: 197.048 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 313.000
• 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