Methyl Phenylpropiolate - ≥98%(GC) , CAS No.4891-38-7

CAS: 4891-38-7 Cat. No.: M158709 Formula: C₁₀H₈O₂ Molecular Weight: 160.17 Beilstein Registry Number: 9(4)2328 EC Number: 628-345-8

GRADE & PURITY ≥98%(GC)

Synonyms

M2080 | SCHEMBL124863 | FT-0628336 | Propiolic acid, phenyl-, methyl ester | Methy phenylpropiolate | Phenylpropiolic Acid Methyl Ester | MethylphenYLpropaLATE | EN300-743466 | BENZENESULFONIC ACID [HSDB] | SY049409 | Trichloro(phenyl)silane, >=97.0% | BD

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Organoiron carbonyl complexes are obtained by reacting methyl phenylpropiolate with Fe2(CO)9.

Specifications

Synonyms

M2080 | SCHEMBL124863 | FT-0628336 | Propiolic acid, phenyl-, methyl ester | Methy phenylpropiolate | Phenylpropiolic Acid Methyl Ester | MethylphenYLpropaLATE | EN300-743466 | BENZENESULFONIC ACID [HSDB] | SY049409 | Trichloro(phenyl)silane, >=97.0% | BD

Specifications & Purity

≥98%(GC)

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%(GC)

Names and Identifiers

Pubchem Sid

504757157

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757157

Canonical Smiles

COC(=O)C#CC1=CC=CC=C1

IUPAC Name

methyl 3-phenylprop-2-ynoate

InChIKey

JFGWPXKGINUNDH-UHFFFAOYSA-N

INCHI

1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3

Isomeric SMILES

COC(=O)C#CC1=CC=CC=C1

WGK Germany

3

Molecular Weight

160.17

Beilstein

9(4)2328

Reaxy-Rn

472813

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472813&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Benzene and substituted derivatives Ynoate esters Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty 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

• Sensitivity: Air sensitive
• Refractive Index: 1.56
• Boil Point(°C): 103°C
• Melt Point(°C): 23 °C
• Molecular Weight: 160.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 160.052 Da
• Monoisotopic Mass: 160.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 212.000
• 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