Methyl m-Anisate - ≥98%(GC) , CAS No.5368-81-0

CAS: 5368-81-0 Cat. No.: M158131 Summenformel: C₉H₁₀O₃ Molekulargewicht: 166.18

GRADE & PURITY ≥98%(GC)

Synonyms

Methyl 3-methoxybenzoate | Methyl m-anisate | STK095096 | N-tert-Butyloxycarbonyl-L-histidine | EINECS 226-359-5 | AS-11245 | m-Methoxybenzoic acid, methyl ester | Methyl ester of m-Methoxybenzoic acid | Methyl 3-methoxybenzoate, 97% | NSC 100922 | NSC-27

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Methyl 3-methoxybenzoate | Methyl m-anisate | STK095096 | N-tert-Butyloxycarbonyl-L-histidine | EINECS 226-359-5 | AS-11245 | m-Methoxybenzoic acid, methyl ester | Methyl ester of m-Methoxybenzoic acid | Methyl 3-methoxybenzoate, 97% | NSC 100922 | NSC-27

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

528776272

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528776272

Kanonisches Lächeln

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

IUPAC Name

methyl 3-methoxybenzoate

InChIKey

DUKYPQBGYRJVAN-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

166.18

Reaxy-Rn

2208567

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208567&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 M-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: M-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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

• Brechungsindex: 1.53
• Siedepunkt (°C): 238°C(lit.)
• Molekulargewicht: 166.170 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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