3,5-Dimethoxybenzoyl Chloride - ≥98% , CAS No.17213-57-9

CAS: 17213-57-9 Cat. No.: D156028 Molecular Weight: 200.62 Beilstein Registry Number: 511839 EC Number: 241-256-5

GRADE & PURITY ≥98%

Synonyms

InChI=1/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H | 3,5-Dimethoxybenzoic acid chloride | J-010797 | 3,5-Dimethoxybenzoyl chloride, 97% | EINECS 241-256-5 | MFCD00000676 | NSC 156082 | FT-0614642 | AMY765 | s11977 | 3,5-dimethoxy benzoyl chlorid

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3,5-Dimethoxybenzoyl chloride undergoes addition reaction with 4,4-dimethyl-2-pentyne in presence of AlCl3 via 1,2- methyl shift.
3,5-Dimethoxybenzoyl chloride was used to study the mechanism and kinetics of solvolysis of 3,4- and 3,5-dimethoxybenzoyl chlorides in various binary solvents.

Specifications

Synonyms

InChI=1/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H, 1-2H | 3, 5-Dimethoxybenzoic acid chloride | J-010797 | 3, 5-Dimethoxybenzoyl chloride, 97% | EINECS 241-256-5 | MFCD00000676 | NSC 156082 | FT-0614642 | AMY765 | s11977 | 3, 5-dimethoxy benzoyl chlorid

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528758018
• Canonical Smiles: COC1=CC(=CC(=C1)C(=O)Cl)OC
• IUPAC Name: 3,5-dimethoxybenzoyl chloride
• InChIKey: FTHPLWDYWAKYCY-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1)C(=O)Cl)OC
• WGK Germany: 3
• Molecular Weight: 200.62
• Beilstein: 511839
• Reaxy-Rn: 511839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511839&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

• Solubility: Soluble in Toluene
• Sensitivity: Moisture sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 157-158 °C/16 mmHg
• Melt Point(°C): 43-46°C
• Molecular Weight: 200.620 g/mol
• XLogP3: 3.200
• 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: 172.000
• 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