Propiolic acid - ≥95% , CAS No.471-25-0

CAS: 471-25-0 Cat. No.: P109569 Molecular Weight: 70.05 Beilstein Registry Number: 878176 EC Number: 207-437-8

GRADE & PURITY ≥95%

Synonyms

NSC 16152 | Propinsaeure | Acetylenecarboxylic acid | prop-2-ynoic acid | Acetylenemonocarboxylate | NSC16152 | NSC-16152 | Propargylic acid | DTXSID6060050 | propinic acid | 2-PROPYNE-1-CARBOXYLIC ACID | BBL011346 | acetylenemonocarboxylic acid | CHEBI:3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

It possesses the dual characteristics of alkyne and carboxylic acid, and can undergo reduction, addition, oxidation, esterification, cyclization, as well as reactions such as salt formation and acyl chloride generation. It is soluble in water. It is used as a reagent for synthesizing transition metal complexes, haloalkyl propynoates and haloacrylates.

Specifications

Synonyms

NSC 16152 | Propinsaeure | Acetylenecarboxylic acid | prop-2-ynoic acid | Acetylenemonocarboxylate | NSC16152 | NSC-16152 | Propargylic acid | DTXSID6060050 | propinic acid | 2-PROPYNE-1-CARBOXYLIC ACID | BBL011346 | acetylenemonocarboxylic acid | CHEBI:3

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C#CC(=O)O
• IUPAC Name: prop-2-ynoic acid
• InChIKey: UORVCLMRJXCDCP-UHFFFAOYSA-N
• INCHI: 1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
• Isomeric SMILES: C#CC(=O)O
• WGK Germany: 3
• RTECS: UD9300000
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 70.05
• Beilstein: 878176
• Reaxy-Rn: 878176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: terminal acetylenic compound - monounsaturated fatty acid - acetylenic fatty acid - short-chain fatty acid

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water, ether, ethanol and chloroform.
• Sensitivity: Light sensitive;Moisture sensitive
• Refractive Index: 1.4290 to 1.4350
• Flash Point(°F): 136.4 °F
• Flash Point(°C): 58℃
• Boil Point(°C): 58°C/12mmHg
• Melt Point(°C): 16-18°C
• Molecular Weight: 70.050 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 70.0055 Da
• Monoisotopic Mass: 70.0055 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 84.300
• 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: 1

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