2-Hydroxy-3-methoxy-4-nitrobenzaldehyde - ≥97% , CAS No.20041-61-6

CAS: 20041-61-6 Cat. No.: H1326642 Formula: C₈H₇NO₅ Peso molecolare: 197.14 Numero EC: 846-579-0

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: COC1=C(C=CC(=C1O)C=O)[N+](=O)[O-]
• IUPAC Name: 2-hydroxy-3-methoxy-4-nitrobenzaldehyde
• InChIKey: PAQVXXZKNYZUOH-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c1-14-8-6(9(12)13)3-2-5(4-10)7(8)11/h2-4,11H,1H3
• Peso molecolare: 197.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrobenzaldehydes Methoxyphenols Nitrophenols Hydroxybenzaldehydes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - Nitrophenol - Methoxyphenol - Hydroxybenzaldehyde - Methoxyaniline - Phenol ether - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Benzoyl - Anisole - Benzaldehyde - Aryl-aldehyde - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic nitrogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 197.140 g/mol
• XLogP3: 1.400
• 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