2,4-Dimethoxybenzoyl chloride - ≥96% , CAS No.39828-35-8

CAS: 39828-35-8 Cat. No.: D122560 Molecular Weight: 200.62 EC Number: 628-203-5

GRADE & PURITY ≥96%

Synonyms

SCHEMBL220681 | 9N-827 | KVIUXRJCBBXEGJ-UHFFFAOYSA-N | 2,4-dimethoxy-1-benzenecarbonyl chloride | 2,4-Dimethoxybenzoyl chloride, technical grade | MFCD00017527 | 2,4-dimethoxy benzoyl chloride | SY358279 | AKOS009159129 | E85442 | FT-0639581 | DTXSID50370

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2,4-Dimethoxybenzoyl chloride is a benzoyl chloride derivative
2,4-Dimethoxybenzoyl chloride may be used as starting reagent in the synthesis of coumestrol. It may be used in the synthesis of chromenoflavone, cycloartocarpesin trimethyl ether.

Specifications

Synonyms

SCHEMBL220681 | 9N-827 | KVIUXRJCBBXEGJ-UHFFFAOYSA-N | 2, 4-dimethoxy-1-benzenecarbonyl chloride | 2, 4-Dimethoxybenzoyl chloride, technical grade | MFCD00017527 | 2, 4-dimethoxy benzoyl chloride | SY358279 | AKOS009159129 | E85442 | FT-0639581 | DTXSID50370

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)Cl)OC
• IUPAC Name: 2,4-dimethoxybenzoyl chloride
• InChIKey: KVIUXRJCBBXEGJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C(=O)Cl)OC
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 200.62
• Reaxy-Rn: 2415461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2415461&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Anisole - Benzoyl - Alkyl aryl ether - Acyl chloride - Acyl halide - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: Moisture Sensitive
• Melt Point(°C): 58-60°C
• Molecular Weight: 200.620 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.024 Da
• Monoisotopic Mass: 200.024 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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