2-Bromomesitylene - ≥99% , CAS No.576-83-0

CAS: 576-83-0 Cat. No.: B120276 Molecular Weight: 199.09 Beilstein Registry Number: 1907245 EC Number: 209-405-9

GRADE & PURITY ≥99%

Synonyms

2,4,-6-trimethylbromobenzene | 2,4,6-Trimethylbromobenzene | 2,4,6-trimethyl-bromobenzene | 2-Bromomesitylene, 98% | X99GJ54YDY | InChI=1/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H | 2-bromo-1,3,5-trimethyl-benzene | 2-Bromomesitylene | 2-bromo-mesitylene

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4, -6-trimethylbromobenzene | 2, 4, 6-Trimethylbromobenzene | 2, 4, 6-trimethyl-bromobenzene | 2-Bromomesitylene, 98% | X99GJ54YDY | InChI=1/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H, 1-3H | 2-bromo-1, 3, 5-trimethyl-benzene | 2-Bromomesitylene | 2-bromo-mesitylene

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184150
• Canonical Smiles: CC1=CC(=C(C(=C1)C)Br)C
• IUPAC Name: 2-bromo-1,3,5-trimethylbenzene
• InChIKey: RRTLQRYOJOSPEA-UHFFFAOYSA-N
• INCHI: 1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)Br)C
• WGK Germany: 3
• Molecular Weight: 199.09
• Beilstein: 1907245
• Reaxy-Rn: 1907245
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907245&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached 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

• Solubility: Insoluble in water(20°C) .
• Sensitivity: Light Sensitive
• Refractive Index: 1.5510 - 1.5540
• Flash Point(°F): 96°C
• Flash Point(°C): 96°C
• Boil Point(°C): 225°C
• Melt Point(°C): 2°C
• Molecular Weight: 199.090 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 198.004 Da
• Monoisotopic Mass: 198.004 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.300
• 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. Wen-Ming Wan, Shun-Shun Li, Dong-Ming Liu, Xin-Hu Lv, Xiao-Li Sun.  (2017)  Synthesis of Electron-Deficient Borinic Acid Polymers with Multiresponsive Properties and Their Application in the Fluorescence Detection of Alizarin Red S and Electron-Rich 8-Hydroxyquinoline and Fluoride Ion: Substituent Effects.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.7b01002]