Methyl 4,5-dimethoxy-2-nitrobenzoate - ≥97% , CAS No.26791-93-5

CAS: 26791-93-5 Cat. No.: M133344 Peso molecular: 241.2 Número EC: 248-008-5

GRADE & PURITY ≥97%

Synonyms

AKOS005721140 | W-107152 | MFCD00007239 | F12541 | 3,4-dimethoxy-6-nitrobenzoic acid, methyl ester | Methyl 4,5-dimethoxy-2-nitrobenzoate, 97% | SCHEMBL1953578 | InChI=1/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H | EINECS 248-008-5

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS005721140 | W-107152 | MFCD00007239 | F12541 | 3, 4-dimethoxy-6-nitrobenzoic acid, methyl ester | Methyl 4, 5-dimethoxy-2-nitrobenzoate, 97% | SCHEMBL1953578 | InChI=1/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H, 1-3H | EINECS 248-008-5

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488187560
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187560
• Sonrisas canónicas: COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC
• IUPAC Name: methyl 4,5-dimethoxy-2-nitrobenzoate
• InChIKey: SYYKLKHBZGFKOC-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3
• Isómeros SMILES: COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC
• WGK Alemania: 3
• Peso molecular: 241.2
• Reaxy-Rn: 2381747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2381747&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives Nitrophenyl ethers M-methoxybenzoic acids and derivatives Benzoic acid esters Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - P-methoxybenzoic acid or derivatives - Benzoate ester - Dimethoxybenzene - O-dimethoxybenzene - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 241.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 241.059 Da
• Monoisotopic Mass: 241.059 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• 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