Methyl 2,6-dimethoxybenzoate - ≥98% , CAS No.2065-27-2

CAS: 2065-27-2 Cat. No.: M168448 Summenformel: (CH₃O)₂C₆H₃CO₂CH₃ Molekulargewicht: 196.2

GRADE & PURITY ≥98%

Synonyms

DTXSID70174686 | AKOS008904368 | Methyl 2,6-dimethoxybenzoate | Methyl 2,6-Dimethoxybenzate | A814770 | J-013491 | SY229858 | SCHEMBL2095636 | AS-8778 | 2,6-dimethoxybenzoic acid methyl ester | FT-0634014 | Benzoic acid, 2,6-dimethoxy-, methyl ester | Met

Storage

Room temperature

Shipped In

Normal

Übersicht

Methyl 2,6-dimethoxybenzoate is a useful inter-mediate for the synthesis of biologically active heterocyclic compounds. Its crystal structure has been investigated. Its molecule has a planar ester group which is at a dihedral angle of 81.46(3)° with respect to the benzene ring.

Specifications

Synonyme

DTXSID70174686 | AKOS008904368 | Methyl 2,6-dimethoxybenzoate | Methyl 2,6-Dimethoxybenzate | A814770 | J-013491 | SY229858 | SCHEMBL2095636 | AS-8778 | 2,6-dimethoxybenzoic acid methyl ester | FT-0634014 | Benzoic acid, 2,6-dimethoxy-, methyl ester | Met

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488187940

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187940

Kanonisches Lächeln

COC1=C(C(=CC=C1)OC)C(=O)OC

IUPAC Name

methyl 2,6-dimethoxybenzoate

InChIKey

XLXVNKPXOIYLLE-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3

Isomere SMILES

COC1=C(C(=CC=C1)OC)C(=O)OC

WGK Deutschland

3

Molekulargewicht

196.2

Reaxy-Rn

2693135

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2693135&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Methoxybenzoic acids and derivatives
          • Ebene6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Dimethoxybenzenes Benzoic acid esters Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzoate ester - M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 87-90°C
• Molekulargewicht: 196.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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