4,5-Dimethoxy-2-nitrophenol , CAS No.7158-91-0

CAS: 7158-91-0 Cat. No.: D1023135 Molecular Weight: 199.160

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)[N+](=O)[O-])O)OC
• IUPAC Name: 4,5-dimethoxy-2-nitrophenol
• InChIKey: KBEJHHWQKHGDNC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO5/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4,10H,1-2H3
• Molecular Weight: 199.160

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: Dimethoxybenzenes Methoxyphenols Nitrophenols 4-alkoxyphenols Methoxyanilines Anisoles Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Dimethoxybenzene - O-dimethoxybenzene - Nitrophenol - Methoxyphenol - Methoxyaniline - 4-alkoxyphenol - Phenol ether - Methoxybenzene - Phenoxy compound - Anisole - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - 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

Chemical and Physical Properties

• Molecular Weight: 199.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 199.048 Da
• Monoisotopic Mass: 199.048 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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