6-Chlorobenzo[cd]indol-2(1H)-one - ≥97% , CAS No.24950-30-9

CAS: 24950-30-9 Cat. No.: C699243 Molecular Weight: 203.62 EC Number: 112-015-0 PubChem CID: 854231

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N3)Cl
• IUPAC Name: 6-chloro-1H-benzo[cd]indol-2-one
• InChIKey: TXNIKIHGOHARLQ-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClNO/c12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9/h1-5H,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N3)Cl
• PubChem CID: 854231
• Molecular Weight: 203.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Chloronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Chloronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloronaphthalenes
• Alternative Parents: Isoindolones Indoles and derivatives Aryl chlorides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloronaphthalene - Isoindolone - Indole or derivatives - Isoindole or derivatives - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine atom.
• 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: 203.620 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 203.014 Da
• Monoisotopic Mass: 203.014 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 268.000
• 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