trans-4-Methoxycinnamoyl chloride - ≥97% , CAS No.42996-84-9

CAS: 42996-84-9 Cat. No.: T344906 Molecular Weight: 196.64 EC Number: 626-984-7 PubChem CID: 10976422

GRADE & PURITY ≥97%

Synonyms

p-Methoxycinnamic acid chloride | MFCD00039314 | AKOS005173513 | 4-methoxycinnamoylchloride | trans-3-(4-Methoxyphenyl)-acryloyl chloride | (E)-4-methoxycinnamoyl chloride | trans-3-(4-Methoxyphenyl)-acryloyl chloride | (E)-3-(4-Methoxyphenyl)acryloyl ch

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Trans-4-methoxycinnamoyl chloride is a widely used compound. Its main role is to be used as a reagent in organic synthesis to promote the production of a variety of compounds. It is practical in polymer synthesis and preparation of various materials. As an acyl chloride, trans-4-methoxycinnamoyl chloride has the characteristics of an acylating agent. This allows it to react with primary and secondary amines to form amides. In addition, it can also react with alcohols to form esters, and react with thiols to form thioesters. These chemical reactions can synthesize a variety of compounds and contribute to the versatility of trans-4-methoxycinnamoyl chloride in scientific research.

Specifications

Synonyms

p-Methoxycinnamic acid chloride | MFCD00039314 | AKOS005173513 | 4-methoxycinnamoylchloride | trans-3-(4-Methoxyphenyl)-acryloyl chloride | (E)-4-methoxycinnamoyl chloride | trans-3-(4-Methoxyphenyl)-acryloyl chloride | (E)-3-(4-Methoxyphenyl)acryloyl ch

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

• Canonical Smiles: COC1=CC=C(C=C1)C=CC(=O)Cl
• IUPAC Name: (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride
• InChIKey: CGOJOQBYEAVATL-QPJJXVBHSA-N
• INCHI: 1S/C10H9ClO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3/b7-4+
• Isomeric SMILES: COC1=CC=C(C=C1)/C=C/C(=O)Cl
• PubChem CID: 10976422
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 196.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - Acyl chloride - Acyl halide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic 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

• Molecular Weight: 196.630 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 196.029 Da
• Monoisotopic Mass: 196.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1