3,7-Dichloro-10,11-dihydro-5H-dibenzo[b,f]azepine - ≥95% , CAS No.13080-74-5

CAS: 13080-74-5 Cat. No.: D1343792 Molecular Weight: 264.1 PubChem CID: 621910

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=C(C=C2)Cl)NC3=C1C=CC(=C3)Cl
• IUPAC Name: 2,9-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine
• InChIKey: RRRKOLZRCMHJSN-UHFFFAOYSA-N
• INCHI: 1S/C14H11Cl2N/c15-11-5-3-9-1-2-10-4-6-12(16)8-14(10)17-13(9)7-11/h3-8,17H,1-2H2
• Isomeric SMILES: C1CC2=C(C=C(C=C2)Cl)NC3=C1C=CC(=C3)Cl
• PubChem CID: 621910
• Molecular Weight: 264.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Azepines Benzenoids Aryl chlorides Secondary amines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Azepine - Benzenoid - Aryl halide - Aryl chloride - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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: 264.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 263.027 Da
• Monoisotopic Mass: 263.027 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 245.000
• 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