Indanofan - ≥95% , CAS No.133220-30-1

CAS: 133220-30-1 Cat. No.: I1316024 EG-Nummer: 603-720-9 PubChem CID: 11046097

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCC1(C(=O)C2=CC=CC=C2C1=O)CC3(CO3)C4=CC(=CC=C4)Cl
• IUPAC Name: 2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione
• InChIKey: PMAAYIYCDXGUAP-UHFFFAOYSA-N
• INCHI: 1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3
• Isomere SMILES: CCC1(C(=O)C2=CC=CC=C2C1=O)CC3(CO3)C4=CC(=CC=C4)Cl
• Alternative CAS-Nummer: 133220-30-1
• PubChem CID: 11046097
• MeSH-Eintrag: 2-(2-(3-chlorophenyl)oxiran-2-ylmethyl)-2-ethylindan-1,3-dione;indanofan

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl alkyl ketones Chlorobenzenes Aryl chlorides Oxacyclic compounds Epoxides Dialkyl ethers Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indanedione - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ketone - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Oxacycle - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
• External Descriptors: Pesticides

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 340.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 340.087 Da
• Monoisotopic Mass: 340.087 Da
• Topological Polar Surface Area: 46.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 521.000
• 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