3,6-Dichlorocarbazole - ≥96% , CAS No.5599-71-3

CAS: 5599-71-3 Cat. No.: D154466 Molecular Weight: 236.1 Beilstein Registry Number: 20(5)8,49 EC Number: 679-764-8

GRADE & PURITY ≥96%

Synonyms

Carbazole, 3,6-dichloro- | 9H-Carbazole, 3,6-dichloro- | AKOS003618109 | SCHEMBL607827 | D3751 | Maybridge1_002023 | Carbazole,6-dichloro- | A12642 | HMS547D21 | SY051103 | doi:10.14272/BIMDTNQPZWJKPL-UHFFFAOYSA-N.1 | 9H-Carbazole,6-dichloro- | DTXSID4028

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Carbazole, 3, 6-dichloro- | 9H-Carbazole, 3, 6-dichloro- | AKOS003618109 | SCHEMBL607827 | D3751 | Maybridge1_002023 | Carbazole, 6-dichloro- | A12642 | HMS547D21 | SY051103 | doi:10.14272/BIMDTNQPZWJKPL-UHFFFAOYSA-N.1 | 9H-Carbazole, 6-dichloro- | DTXSID4028

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504758023
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758023
• Canonical Smiles: C1=CC2=C(C=C1Cl)C3=C(N2)C=CC(=C3)Cl
• IUPAC Name: 3,6-dichloro-9H-carbazole
• InChIKey: BIMDTNQPZWJKPL-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H
• Isomeric SMILES: C1=CC2=C(C=C1Cl)C3=C(N2)C=CC(=C3)Cl
• Molecular Weight: 236.1
• Beilstein: 20(5)8,49
• Reaxy-Rn: 170461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=170461&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Indoles Benzenoids Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Indole - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Acetone
• Melt Point(°C): 208 °C
• Molecular Weight: 236.090 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 234.996 Da
• Monoisotopic Mass: 234.996 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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

References

1. Yanke Lu, Pengfei Li, Liuliu Cheng, Lianfeng Ai, Jiankun Cao, Hongyuan Yan.  (2024)  Chitosan-glutaraldehyde graphene oxide aerogel for extraction of polybrominated and -chlorinated carbazoles in lotus root.  FOOD CHEMISTRY,      [PMID:39608039] [10.1016/j.foodchem.2024.142132]