METHYL 3-CHLORO-4-METHOXYBENZOATE - ≥98% , CAS No.37908-98-8

CAS: 37908-98-8 Cat. No.: M170014 Molecular Weight: 200.623 EC Number: 253-709-4

GRADE & PURITY ≥98%

Synonyms

A20222 | Benzoic acid, 3-chloro-4-methoxy-, methyl ester | 3-Cl-4-CH3O-C6H3-COOCH3 | Benzoic acid, 3-chloro-4-methoxy-, methyl ester;methyl 3-chloro-p-anisate | DTXSID40191345 | EINECS 253-709-4 | MFCD00017188 | Methyl 3-chloro-p-anisate | Methyl-3-chlor-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A20222 | Benzoic acid, 3-chloro-4-methoxy-, methyl ester | 3-Cl-4-CH3O-C6H3-COOCH3 | Benzoic acid, 3-chloro-4-methoxy-, methyl ester;methyl 3-chloro-p-anisate | DTXSID40191345 | EINECS 253-709-4 | MFCD00017188 | Methyl 3-chloro-p-anisate | Methyl-3-chlor-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)OC)Cl
• IUPAC Name: methyl 3-chloro-4-methoxybenzoate
• InChIKey: PINQDVFQCCFACD-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)OC)Cl
• Molecular Weight: 200.623
• Reaxy-Rn: 2365816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2365816&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters 3-halobenzoic acids and derivatives Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• 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