Propargylcholine (bromide) - ≥98% , CAS No.111755-76-1

CAS: 111755-76-1 Cat. No.: P985890 Formula: C₇H₁₄BrNO Molecular Weight: 208.100 EC Number: 186-697-3

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+](C)(CCO)CC#C.[Br-]
• IUPAC Name: 2-hydroxyethyl-dimethyl-prop-2-ynylazanium;bromide
• InChIKey: CDMUCZDUIQLBJB-UHFFFAOYSA-M
• INCHI: 1S/C7H14NO.BrH/c1-4-5-8(2,3)6-7-9;/h1,9H,5-7H2,2-3H3;1H/q+1;/p-1
• Molecular Weight: 208.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: 1,2-aminoalcohols Haloacetylenes and derivatives Acetylides Organopnictogen compounds Organic zwitterions Organic bromide salts Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - 1,2-aminoalcohol - Haloacetylene or derivatives - Acetylide - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic zwitterion - Organooxygen compound - Amine - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• 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

• Molecular Weight: 208.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 207.026 Da
• Monoisotopic Mass: 207.026 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 111755-76-1, the molecular formula is C7H14BrNO, and the molecular weight is 208.100 g/mol. InChIKey CDMUCZDUIQLBJB-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.