1-(3,4-Dichlorophenyl)-1,4-diazepane - ≥95% , CAS No.1249074-58-5

CAS: 1249074-58-5 Cat. No.: D943765 Summenformel: C₁₁H₁₄Cl₂N₂ Molekulargewicht: 245.140 EG-Nummer: 194-970-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1CNCCN(C1)C2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 1-(3,4-dichlorophenyl)-1,4-diazepane
• InChIKey: RNTRTWNFDBADFV-UHFFFAOYSA-N
• INCHI: 1S/C11H14Cl2N2/c12-10-3-2-9(8-11(10)13)15-6-1-4-14-5-7-15/h2-3,8,14H,1,4-7H2
• Molekulargewicht: 245.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines 1,4-diazepanes Aryl chlorides Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - 1,2-dichlorobenzene - 1,4-diazepane - Diazepane - Aryl chloride - Aryl halide - Tertiary amine - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 245.140 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 244.053 Da
• Monoisotopic Mass: 244.053 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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