Methyl 4-hydroxy-3-methoxy-5-nitrobenzoate - ≥97% , CAS No.42590-00-1

CAS: 42590-00-1 Cat. No.: M725154 Summenformel: C₉H₉NO₆ Molekulargewicht: 227.18

QUALITÄT & REINHEIT ≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)OC

IUPAC Name

methyl 4-hydroxy-3-methoxy-5-nitrobenzoate

InChIKey

ZQIHGTCQYHQBMY-UHFFFAOYSA-N

INCHI

1S/C9H9NO6/c1-15-7-4-5(9(12)16-2)3-6(8(7)11)10(13)14/h3-4,11H,1-2H3

Isomere SMILES

COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)OC

Molekulargewicht

227.18

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-Hydroxybenzoic acid alkyl esters M-methoxybenzoic acids and derivatives Nitrophenyl ethers Methoxyphenols Nitrophenols Methoxyanilines Nitroaromatic compounds Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Nitrophenyl ether - M-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Nitrophenol - Methoxyaniline - Nitrobenzene - Anisole - Phenoxy compound - Nitroaromatic compound - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic zwitterion - 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

• Flammpunkt (°C): 167.9 °C
• Schmelzpunkt (°C): 154-155 °C
• Molekulargewicht: 227.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 227.043 Da
• Monoisotopic Mass: 227.043 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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