GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762991
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762991
• Canonical Smiles: C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C4=CC=CC=C42
• IUPAC Name: 9-benzyl-3-bromocarbazole
• InChIKey: NMNQVRIUUBFICK-UHFFFAOYSA-N
• INCHI: 1S/C19H14BrN/c20-15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14/h1-12H,13H2
• Isomeric SMILES: C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Br)C4=CC=CC=C42
• Molecular Weight: 336.23
• Reaxy-Rn: 10445888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10445888&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: N-alkylindoles Indoles Substituted pyrroles Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - 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

Chemical and Physical Properties

• Melt Point(°C): 118 °C
• Molecular Weight: 336.200 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 335.031 Da
• Monoisotopic Mass: 335.031 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 351.000
• 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