3-Hydroxy-4-methoxy-5-nitrobenzaldehyde - ≥95% , CAS No.80547-69-9

CAS: 80547-69-9 Cat. No.: H695160 Molecular Weight: 197.14 PubChem CID: 94857

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1O)C=O)[N+](=O)[O-]
• IUPAC Name: 3-hydroxy-4-methoxy-5-nitrobenzaldehyde
• InChIKey: PYLFOUFNUBQBGP-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c1-14-8-6(9(12)13)2-5(4-10)3-7(8)11/h2-4,11H,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1O)C=O)[N+](=O)[O-]
• PubChem CID: 94857
• Molecular Weight: 197.14

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: Nitrobenzaldehydes Methoxyphenols Nitrophenols Hydroxybenzaldehydes Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - Nitrophenol - Methoxyphenol - Hydroxybenzaldehyde - Methoxyaniline - Phenol ether - Phenoxy compound - Methoxybenzene - Benzoyl - Benzaldehyde - Anisole - Nitroaromatic compound - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Aryl-aldehyde - 1-hydroxy-4-unsubstituted benzenoid - Organic nitro compound - C-nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 197.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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