2-Bromo-1,3,5-triisopropylbenzene - ≥96% , CAS No.21524-34-5

CAS: 21524-34-5 Cat. No.: B119881 Molecular Weight: 283.25 Beilstein Registry Number: 1953440 EC Number: 807-580-1

GRADE & PURITY ≥96%

Synonyms

AM84756 | BCP05518 | 1-Bromo-2,4,6-triisopropylbenzene, 95% | pyrimidin-2-yl-amine | 1-Bromo-2,4,6-triisopropylbenzene | 2-Bromo-1,3,5-tris(1-methylethyl)benzene | 2-BROMO-1,3,5-TRIS(1-METHYLETHYL)-BENZENE | AKOS009158217 | DTXSID80175861 | FEMA 2218 | EN

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

1-Bromo-2,4,6-triisopropylbenzene can be used in the synthesis of 1-fluoro-2,4,6-triisopropylbenzene, a fluorine-substituted aromatic building block for agrochemical synthesis and pharmaceutical production. It can also be used in the synthesis of di-2,4,6-triisopropylphenyl diselenide via reaction with metallic selenium in the presence of tertiary-butyl lithium.

Specifications

Synonyms

AM84756 | BCP05518 | 1-Bromo-2, 4, 6-triisopropylbenzene, 95% | pyrimidin-2-yl-amine | 1-Bromo-2, 4, 6-triisopropylbenzene | 2-Bromo-1, 3, 5-tris(1-methylethyl)benzene | 2-BROMO-1, 3, 5-TRIS(1-METHYLETHYL)-BENZENE | AKOS009158217 | DTXSID80175861 | FEMA 2218 | EN

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488188093
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188093
• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)Br)C(C)C
• IUPAC Name: 2-bromo-1,3,5-tri(propan-2-yl)benzene
• InChIKey: FUMMYHVKFAHQST-UHFFFAOYSA-N
• INCHI: 1S/C15H23Br/c1-9(2)12-7-13(10(3)4)15(16)14(8-12)11(5)6/h7-11H,1-6H3
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)Br)C(C)C
• WGK Germany: 3
• Molecular Weight: 283.25
• Beilstein: 1953440
• Reaxy-Rn: 1953440
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1953440&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Halobenzene - 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 cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.5225
• Specific Rotation[α]: 1.5210 to 1.5250
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 148°C
• Molecular Weight: 283.250 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 282.098 Da
• Monoisotopic Mass: 282.098 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 189.000
• 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. 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]