Methyl 4-ethynylbenzoate - ≥97% , CAS No.3034-86-4

CAS: 3034-86-4 Cat. No.: M138639 Molecular Weight: 160.17 EC Number: 663-258-9

GRADE & PURITY ≥97%

Synonyms

AB04259 | methyl 4-ethynylbenzoate | Methyl 4-ethynyl-benzoate | BCP07485 | InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H | methyl4-ethynylbenzoate | Benzoic acid,4-ethynyl-,methyl ester | ETHYL6-METHYL-2-PYRIDINECARBOXYLATE9& | 4-Ethynylbenzoi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Methyl 4-ethynylbenzoate is used as pharmaceutical intermediate.

Specifications

Synonyms

AB04259 | methyl 4-ethynylbenzoate | Methyl 4-ethynyl-benzoate | BCP07485 | InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1, 4-7H, 2H | methyl4-ethynylbenzoate | Benzoic acid, 4-ethynyl-, methyl ester | ETHYL6-METHYL-2-PYRIDINECARBOXYLATE9& | 4-Ethynylbenzoi

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504759680
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759680
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C#C
• IUPAC Name: methyl 4-ethynylbenzoate
• InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
• INCHI: 1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C#C
• Molecular Weight: 160.17
• Reaxy-Rn: 2326855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2326855&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

Chemical and Physical Properties

• Solubility: Sparingly soluble in water (0.16 g/L at 25°C).
• Sensitivity: air sensitive & heat sensitive
• Melt Point(°C): 88-95°C
• Molecular Weight: 160.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 203.000
• 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