Methyl 2-methoxy-4-nitrobenzoate - ≥95% , CAS No.39106-79-1

CAS: 39106-79-1 Cat. No.: M588968 Summenformel: C₉H₉NO₅ Molekulargewicht: 211.17

GRADE & PURITY ≥95%

Synonyms

AKOS005147346 | BS-49789 | 2-methoxy-4-nitro-benzoic acid methyl ester | AB10293 | SCHEMBL656472 | DTXSID60445039 | Methyl 2-methoxy-4-nitrobenzoate | 10.14272/TVOXZWILIMTOIT-UHFFFAOYSA-N | Methyl2-methoxy-4-nitrobenzoate | TVOXZWILIMTOIT-UHFFFAOYSA-N | d

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

AKOS005147346 | BS-49789 | 2-methoxy-4-nitro-benzoic acid methyl ester | AB10293 | SCHEMBL656472 | DTXSID60445039 | Methyl 2-methoxy-4-nitrobenzoate | 10.14272/TVOXZWILIMTOIT-UHFFFAOYSA-N | Methyl2-methoxy-4-nitrobenzoate | TVOXZWILIMTOIT-UHFFFAOYSA-N | d

Spezifikationen & Reinheit

≥95%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 2-methoxy-4-nitrobenzoate
• InChIKey: TVOXZWILIMTOIT-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5H,1-2H3
• Isomere SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)OC
• Molekulargewicht: 211.17
• Reaxy-Rn: 3299001
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3299001&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: O-methoxybenzoic acids and derivatives Nitrophenyl ethers Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - 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: 211.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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