Phenylpropiolic Acid - ≥98% , CAS No.637-44-5

CAS: 637-44-5 Cat. No.: P133964 Formule: C₉H₆O₂ Poids moléculaire: 146.15 Beilstein Registry Number: 9633 Numéro CE: 211-285-8 PubChem CID: 69475

GRADE & PURITY ≥98%

Synonyms

Phenylpropiolic acid | AMY202100111 | Phenylacetylene monocarboxylic acid | EINECS 211-285-8 | STK208480 | SY023402 | 3-Phenylpropiolate | 3-phenyl-propiolate | NSC 13669 | JQ8 | NSC13669 | NSC-13669 | UNII-4KE28XZ9GX | AD-266/40164861 | Phenyl-2-propynoi

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Phenylpropiolic acid can:React with 2-tert-butoxypyridine in the presence of boron trifluoride·diethyl etherate to form the corresponding tert-butyl ester.Undergo decarboxylative coupling with aryl halides such as p-chloroiodobenzene and 1-chloro-4-iodobenzene.Undergo halodecarboxylation to form 1-haloalkynes.

Specifications

Synonymes

Phenylpropiolic acid | AMY202100111 | Phenylacetylene monocarboxylic acid | EINECS 211-285-8 | STK208480 | SY023402 | 3-Phenylpropiolate | 3-phenyl-propiolate | NSC 13669 | JQ8 | NSC13669 | NSC-13669 | UNII-4KE28XZ9GX | AD-266/40164861 | Phenyl-2-propynoi

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488184330

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184330

Sourires canoniques

C1=CC=C(C=C1)C#CC(=O)O

IUPAC Name

3-phenylprop-2-ynoic acid

InChIKey

XNERWVPQCYSMLC-UHFFFAOYSA-N

INCHI

1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

Isomères SMILES

C1=CC=C(C=C1)C#CC(=O)O

WGK Allemagne

3

PubChem CID

69475

Poids moléculaire

146.15

Beilstein

9633

Reaxy-Rn

742587

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water.Soluble in methanol
• Point de fusion (°C): 135-138℃
• Poids moléculaire: 146.140 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 146.037 Da
• Monoisotopic Mass: 146.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 200.000
• 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: 1