ST50976121 - ≥95% , CAS No.2243-28-9

CAS: 2243-28-9 Cat. No.: S951239 Formula: C₁₀H₅Cl₅O Peso molecolare: 318.4 PubChem CID: 2785904

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC=C2C(=C1)C(=O)C(C(C2(Cl)Cl)Cl)(Cl)Cl

IUPAC Name

2,2,3,4,4-pentachloro-3H-naphthalen-1-one

InChIKey

AVRLSFVAMORTAF-UHFFFAOYSA-N

INCHI

1S/C10H5Cl5O/c11-8-9(12,13)6-4-2-1-3-5(6)7(16)10(8,14)15/h1-4,8H

Isomeri SMILES

C1=CC=C2C(=C1)C(=O)C(C(C2(Cl)Cl)Cl)(Cl)Cl

PubChem CID

2785904

Peso molecolare

318.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aryl alkyl ketones Alpha-chloroketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Aryl alkyl ketone - Aryl ketone - Alpha-haloketone - Alpha-chloroketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 318.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 317.875 Da
• Monoisotopic Mass: 315.878 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1