Methyl 4-(chlorocarbonyl)benzoate - ≥98% , CAS No.7377-26-6

CAS: 7377-26-6 Cat. No.: M123590 Molecular Weight: 198.6 EC Number: 230-937-2

GRADE & PURITY ≥98%

Synonyms

4-(Chlorocarbonyl)benzoic acid methyl ester | 4-(chlorocarbonyl)-benzoic acid methyl ester | 4-carbomethoxybenzoylchloride;Methyl 4-chlorocarbonylbenzoate | EN300-129094 | Terephthalic Acid Monomethyl Ester Chloride | 4-carbomethoxybenzoylchloride | methy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

4-(Chlorocarbonyl)benzoic Acid Methyl Ester, is a building block, that can be used for the synthesis of various pharmaceutical compounds. It can be used for the preparation of benzophenone residues and also for the synthesis of novel novel bulky hydrophobic retinoids.

Specifications

Synonyms

4-(Chlorocarbonyl)benzoic acid methyl ester | 4-(chlorocarbonyl)-benzoic acid methyl ester | 4-carbomethoxybenzoylchloride;Methyl 4-chlorocarbonylbenzoate | EN300-129094 | Terephthalic Acid Monomethyl Ester Chloride | 4-carbomethoxybenzoylchloride | methy

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C(=O)Cl
• IUPAC Name: methyl 4-carbonochloridoylbenzoate
• InChIKey: CVXXHXPNTZBZEL-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C(=O)Cl
• WGK Germany: 3
• Molecular Weight: 198.6
• Reaxy-Rn: 474235
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=474235&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 Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen 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: Hydrolyzes in water.
• Sensitivity: Moisture sensitive
• Boil Point(°C): 140 °C/15 mmHg
• Melt Point(°C): 52-56°C
• Molecular Weight: 198.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.008 Da
• Monoisotopic Mass: 198.008 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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

References

1. Lin Luo, Zhen-Lin Xu, Jin-Yi Yang, Zhi-Li Xiao, Yong-Jun Li, Ross C. Beier, Yuan-Ming Sun, Hong-Tao Lei, Hong Wang, Yu-Dong Shen.  (2014)  Synthesis of Novel Haptens and Development of an Enzyme-Linked Immunosorbent Assay for Quantification of Histamine in Foods.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:25417820] [10.1021/jf504689x]