GRADE & PURITY ≥97%

Synonyms

DTXSID80857054 | MFCD19440927 | SCHEMBL23037137 | 4,7-dibromo-2-(6-bromohexyl)-2h-benzotriazole | 4,7-dibromo-2-(6-bromohexyl)benzotriazole | 4,7-Dibromo-2-(6-bromohexyl)-2H-benzo[d][1,2,3]triazole | D4514 | D90299

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID80857054 | MFCD19440927 | SCHEMBL23037137 | 4, 7-dibromo-2-(6-bromohexyl)-2h-benzotriazole | 4, 7-dibromo-2-(6-bromohexyl)benzotriazole | 4, 7-Dibromo-2-(6-bromohexyl)-2H-benzo[d][1, 2, 3]triazole | D4514 | D90299

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772208
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772208
• Canonical Smiles: C1=C(C2=NN(N=C2C(=C1)Br)CCCCCCBr)Br
• IUPAC Name: 4,7-dibromo-2-(6-bromohexyl)benzotriazole
• InChIKey: VWPRIVLLHDPAJM-UHFFFAOYSA-N
• INCHI: 1S/C12H14Br3N3/c13-7-3-1-2-4-8-18-16-11-9(14)5-6-10(15)12(11)17-18/h5-6H,1-4,7-8H2
• Isomeric SMILES: C1=C(C2=NN(N=C2C(=C1)Br)CCCCCCBr)Br
• Molecular Weight: 439.98
• Reaxy-Rn: 23022645
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23022645&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Aryl bromides Triazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Aryl bromide - Aryl halide - Benzenoid - 1,2,3-triazole - Triazole - Azole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 439.970 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 438.872 Da
• Monoisotopic Mass: 436.874 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 237.000
• 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