Benzoylcholine Bromide - ≥98% , CAS No.24943-60-0

CAS: 24943-60-0 Cat. No.: B152285 Formule: C₁₂H₁₈BrNO₂ Poids moléculaire: 288.19 Numéro CE: 677-169-8

GRADE & PURITY ≥98%

Synonyms

Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, bromide (1:1) | AS-70993 | AKOS015833010 | B0106 | [2-(benzoyloxy)ethyl]trimethylazanium bromide | 2-benzoyloxyethyl(trimethyl)azanium;bromide | SCHEMBL2356769 | D88603 | DTXSID00626188 | MFCD00059969 | 2-(Be

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, bromide (1:1) | AS-70993 | AKOS015833010 | B0106 | [2-(benzoyloxy)ethyl]trimethylazanium bromide | 2-benzoyloxyethyl(trimethyl)azanium;bromide | SCHEMBL2356769 | D88603 | DTXSID00626188 | MFCD00059969 | 2-(Be

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488200163

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200163

Sourires canoniques

C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[Br-]

IUPAC Name

2-benzoyloxyethyl(trimethyl)azanium;bromide

InChIKey

UOWKZCQHFFILJX-UHFFFAOYSA-M

INCHI

1S/C12H18NO2.BrH/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

Isomères SMILES

C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[Br-]

Poids moléculaire

288.19

Reaxy-Rn

3919721

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919721&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Cholines Tetraalkylammonium salts Carboxylic acid esters Organooxygen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Choline - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Organic bromide salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic cation - 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

Propriétés chimiques et physiques

• Solubilité: Soluble in water
• Point de fusion (°C): 218°C(lit.)
• Poids moléculaire: 288.180 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 287.052 Da
• Monoisotopic Mass: 287.052 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

XLogP3