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

CAS: 26791-93-5 Cat. No.: M133344 Summenformel: O₂NC₆H₂(OCH₃)₂CO₂CH₃ Molekulargewicht: 241.2 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488187560

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187560

Kanonisches Lächeln

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

Isomere SMILES

COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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