Methyl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetate , CAS No.1072150-31-2

CAS: 1072150-31-2 Cat. No.: M1285194 PubChem CID: 46786441

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)[N+](=O)[O-])CC(=O)OC
• IUPAC Name: methyl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetate
• InChIKey: ZFFAVWPYHIIMBG-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO6/c1-16-8-4-6(5-9(12)17-2)3-7(10(8)13)11(14)15/h3-4,13H,5H2,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])CC(=O)OC
• PubChem CID: 46786441

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyphenols Nitrophenols Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyphenol - Nitrophenol - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Organic oxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 241.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 241.059 Da
• Monoisotopic Mass: 241.059 Da
• Topological Polar Surface Area: 102.000 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