3，3-Dichloroazepan-2-one - ≥95% , CAS No.1709-14-4

CAS: 1709-14-4 Cat. No.: D696468 Summenformel: C₆H₉Cl₂NO Molekulargewicht: 182.04 EG-Nummer: 991-501-1 PubChem CID: 224468

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

ALogP

1.6

Namen und Kennungen

Kanonisches Lächeln

C1CCNC(=O)C(C1)(Cl)Cl

IUPAC Name

3,3-dichloroazepan-2-one

InChIKey

YBOFMSCOQHPFRN-UHFFFAOYSA-N

INCHI

1S/C6H9Cl2NO/c7-6(8)3-1-2-4-9-5(6)10/h1-4H2,(H,9,10)

Isomere SMILES

C1CCNC(=O)C(C1)(Cl)Cl

PubChem CID

224468

Molekulargewicht

182.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Lactams
      • Subclass Caprolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Lactams
• Subclass: Caprolactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Caprolactams
• Alternative Parents: Azepanes Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Caprolactam - Azepane - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 182.040 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 181.006 Da
• Monoisotopic Mass: 181.006 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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