1-acetyl-5-bromo-4-chloroindolin-3-one - ≥98% , CAS No.116270-39-4

CAS: 116270-39-4 Cat. No.: A664064 Molecular Weight: 304.52 PubChem CID: 14068041

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CC(=O)C2=C1C=CC(=C2Cl)Br
• IUPAC Name: 1-acetyl-5-bromo-4-chloro-2H-indol-3-one
• InChIKey: ACRKWYSLKIICNW-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrClNO2/c1-5(14)13-4-8(15)9-7(13)3-2-6(11)10(9)12/h2-3H,4H2,1H3
• Isomeric SMILES: CC(=O)N1CC(=O)C2=C1C=CC(=C2Cl)Br
• PubChem CID: 14068041
• Molecular Weight: 304.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Aryl alkyl ketones Benzenoids Aryl chlorides Aryl bromides Vinylogous halides Vinylogous amides Tertiary carboxylic acid amides Acetamides Azacyclic compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl alkyl ketone - Aryl ketone - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Acetamide - Vinylogous amide - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Organobromide - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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: 288.520 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 286.935 Da
• Monoisotopic Mass: 286.935 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 310.000
• 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