Trimethylphenylammonium tribromide - ≥90% , CAS No.4207-56-1

CAS: 4207-56-1 Cat. No.: T615534 Molecular Weight: 375.93 Beilstein Registry Number: 3919459 EC Number: 224-127-8

GRADE & PURITY ≥90%

Synonyms

Phenyltrimethylammonium tribromide|4207-56-1|Trimethylphenylammonium tribromide|Mono(N,N,N-trimethylbenzenaminium) tribromide|Jacques reagent|9V4E7J2MSS|Trimethylphenylammoniumtribromide|NSC-87897|NSC-138640|NSC-173340|Ammonium, (tribromide)|Benzenaminium

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Phenyltrimethylammonium tribromide | 4207-56-1 | Trimethylphenylammonium tribromide | Mono(N, N, N-trimethylbenzenaminium) tribromide | Jacques reagent | 9V4E7J2MSS | Trimethylphenylammoniumtribromide | NSC-87897 | NSC-138640 | NSC-173340 | Ammonium, (tribromide) | Benzenaminium

Specifications & Purity

≥90%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)C1=CC=CC=C1.Br[Br-]Br
• InChIKey: PRXNKYBFWAWBNZ-UHFFFAOYSA-N
• INCHI: 1S/C9H14N.Br3/c1-10(2,3)9-7-5-4-6-8-9;1-3-2/h4-8H,1-3H3;/q+1;-1
• Isomeric SMILES: C[N+](C)(C)C1=CC=CC=C1.Br[Br-]Br
• WGK Germany: 3
• Alternate CAS: 3426-74-2
• UN Number: 1759
• Molecular Weight: 375.93
• Beilstein: 3919459
• Reaxy-Rn: 3919459

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Quaternary ammonium salts Organopnictogen compounds Organic salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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

• Solubility: Insoluble in water.
• Sensitivity: Light & Moisture sensitive.
• Melt Point(°C): 113-117°C
• Molecular Weight: 375.930 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 374.866 Da
• Monoisotopic Mass: 372.868 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 95.800
• 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: 2

XLogP3

References

1. Xu Jiang, Faliang Gou, Chenze Qi.  (2018)  C2v-symmetric metalloporphyrin promoted cycloaddition of epoxides with CO2 under atmospheric pressure.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2018.12.003]

2. Xiying Fu, Dagang Zhou, Kai Wang, Huanwang Jing.  (2016)  Pd/C as a high efficient and reusable catalyst for cycloaddition of CO2 to epoxides.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2016.02.003]

3. Xu Jiang, Faliang Gou, Huanwang Jing.  (2014)  Alternating copolymerization of CO2 and propylene oxide catalyzed by C2v-porphyrin cobalt: Selectivity control and a kinetic study.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2014.03.008]

4. Dongsheng Bai, Huanwang Jing, Guangjian Wang.  (2012)  Cyclic carbonate synthesis from epoxides and CO2 over cyanocobalamin/n-Bu4NI.  APPLIED ORGANOMETALLIC CHEMISTRY,  26  (11): (600-603).  [PMID:] [10.1002/aoc.2906]

5. Faliang Gou, Wenwen Jiang, Ju Ke, Jingchen Chen, Xu Jiang.  (2024)  Metalloporphyrin catalyzed self-switchable terpolymerization of propene oxide, phthalic anhydride and lactide for one-pot prepare block copolyesters.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.126778]