Benzyltrimethylammonium hydroxide solution - 40% w/w in methanol , CAS No.100-85-6

CAS: 100-85-6 Cat. No.: B104503 Molecular Weight: 167.25 Beilstein Registry Number: 3917256 EC Number: 202-895-5

GRADE & PURITY 40% w/w in methanol

Synonyms

Triton B | N,N,N-Trimethyl-N-benzylammonium hydroxide | N,N,N-trimethyl-1-phenylmethanaminium hydroxide | N,N,N-trimethylbenzenemethanaminium hydroxide

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Benzyltrimethylammonium hydroxide solution is a quaternary ammonium compound that is commonly used as a base in organic synthesis. It is also used as a base catalyst in some polymerization reactions.

Specifications

Synonyms

Triton B | N, N, N-Trimethyl-N-benzylammonium hydroxide | N, N, N-trimethyl-1-phenylmethanaminium hydroxide | N, N, N-trimethylbenzenemethanaminium hydroxide

Specifications & Purity

40% w/w in methanol

Storage

Argon charged, Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CC1=CC=CC=C1.[OH-]
• IUPAC Name: benzyl(trimethyl)azanium;hydroxide
• InChIKey: NDKBVBUGCNGSJJ-UHFFFAOYSA-M
• INCHI: 1S/C10H16N.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H2/q+1;/p-1
• Isomeric SMILES: C[N+](C)(C)CC1=CC=CC=C1.[OH-]
• WGK Germany: 3
• UN Number: 3267
• Packing Group: II
• Molecular Weight: 167.25
• Beilstein: 3917256
• Reaxy-Rn: 3917256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3917256&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic salts Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic hydroxide - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: Soluble in water
• Sensitivity: Hygroscopic,Air sensitive.
• Refractive Index: 1.43
• Flash Point(°F): 51.8 °F
• Flash Point(°C): 15°C
• Boil Point(°C): 65°
• Molecular Weight: 167.250 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 167.131 Da
• Monoisotopic Mass: 167.131 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 107.000
• 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: 2

XLogP3

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