1-(3,4-Dichlorobenzyl)-1,4-diazepane - ≥97% , CAS No.78251-53-3

CAS: 78251-53-3 Cat. No.: D979499 Molecular Weight: 259.17 PubChem CID: 23314047

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCN(C1)CC2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
• InChIKey: MNVGPMNPNODFAY-UHFFFAOYSA-N
• INCHI: 1S/C12H16Cl2N2/c13-11-3-2-10(8-12(11)14)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2
• Isomeric SMILES: C1CNCCN(C1)CC2=CC(=C(C=C2)Cl)Cl
• PubChem CID: 23314047
• Molecular Weight: 259.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines 1,4-diazepanes Aryl chlorides Trialkylamines Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - 1,2-dichlorobenzene - Phenylmethylamine - 1,4-diazepane - Aralkylamine - Diazepane - Aryl chloride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 259.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 258.069 Da
• Monoisotopic Mass: 258.069 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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