Benzoylcholine Chloride - ≥98%(T) , CAS No.2964-09-2

CAS: 2964-09-2 Cat. No.: B152286 Molecular Weight: 243.73 Beilstein Registry Number: 9173 EC Number: 221-000-9

GRADE & PURITY ≥98%(T)

Synonyms

MFCD00011786 | 2-(Benzyloxy)-N,N,N-trimethylethanaminimum chloride | EINECS 221-000-9 | Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, chloride (1:1) | D88604 | B0107 | AKOS015833142 | Choline, chloride, benzoate | Ethanaminium, 2-(benzyloxy)-N,N,N-trimet

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00011786 | 2-(Benzyloxy)-N, N, N-trimethylethanaminimum chloride | EINECS 221-000-9 | Ethanaminium, 2-(benzoyloxy)-N, N, N-trimethyl-, chloride (1:1) | D88604 | B0107 | AKOS015833142 | Choline, chloride, benzoate | Ethanaminium, 2-(benzyloxy)-N, N, N-trimet

Specifications & Purity

≥98%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[Cl-]
• IUPAC Name: 2-benzoyloxyethyl(trimethyl)azanium;chloride
• InChIKey: QVFHQENRNSAHEK-UHFFFAOYSA-M
• INCHI: 1S/C12H18NO2.ClH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[Cl-]
• RTECS: GA0830000
• Molecular Weight: 243.73
• Beilstein: 9173
• Reaxy-Rn: 3919727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919727&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Quaternary ammonium salt - Tetraalkylammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic chloride salt - Organic salt - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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; Soluble in Methanol
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 208 °C
• Molecular Weight: 243.730 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 243.103 Da
• Monoisotopic Mass: 243.103 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 202.000
• 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

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