3,6-Dibromo-9-hexyl-9H-carbazole - ≥98%(HPLC) , CAS No.150623-72-6

CAS: 150623-72-6 Cat. No.: D290617 Molecular Weight: 409.17 EC Number: 833-857-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

D5410 | 3,6-dibromo-9-hexyl-9H-carbazole | T70319 | 3,6-DIBROMO-9-HEXYLCARBAZOLE | 9H-Carbazole, 3,6-dibromo-9-hexyl- | MFCD23099108 | BS-43893 | SCHEMBL3823482 | DTXSID10479187 | POMJRCRJZRALHK-UHFFFAOYSA-N

Storage

Room temperature

Specifications

Synonyms

D5410 | 3, 6-dibromo-9-hexyl-9H-carbazole | T70319 | 3, 6-DIBROMO-9-HEXYLCARBAZOLE | 9H-Carbazole, 3, 6-dibromo-9-hexyl- | MFCD23099108 | BS-43893 | SCHEMBL3823482 | DTXSID10479187 | POMJRCRJZRALHK-UHFFFAOYSA-N

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766946
• Canonical Smiles: CCCCCCN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br
• IUPAC Name: 3,6-dibromo-9-hexylcarbazole
• InChIKey: POMJRCRJZRALHK-UHFFFAOYSA-N
• INCHI: 1S/C18H19Br2N/c1-2-3-4-5-10-21-17-8-6-13(19)11-15(17)16-12-14(20)7-9-18(16)21/h6-9,11-12H,2-5,10H2,1H3
• Isomeric SMILES: CCCCCCN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br
• Molecular Weight: 409.17
• Reaxy-Rn: 10097047
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10097047&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Carbazoles N-alkylindoles Indoles Substituted pyrroles Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polybrominated biphenyl - Carbazole - N-alkylindole - Indole - Indole or derivatives - Aryl bromide - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Organoheterocyclic compound - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine 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

• Melt Point(°C): 100 °C
• Molecular Weight: 409.200 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 408.986 Da
• Monoisotopic Mass: 406.988 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 309.000
• 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