4-(Hydroxymethyl)-2-methoxy-5-nitrophenol - ≥95% , CAS No.260417-00-3

CAS: 260417-00-3 Cat. No.: H961920 Molecular Weight: 199.160 EC Number: 845-589-2

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(=C1)CO)[N+](=O)[O-])O
• IUPAC Name: 4-(hydroxymethyl)-2-methoxy-5-nitrophenol
• InChIKey: ILTAOBUUHMDUBI-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO5/c1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h2-3,10-11H,4H2,1H3
• 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: Methoxyphenols Nitrophenols Methoxyanilines Anisoles Benzyl alcohols Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Aromatic alcohols Primary alcohols Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrophenol - Methoxyphenol - Methoxyaniline - Phenol ether - Phenoxy compound - Methoxybenzene - Benzyl alcohol - Anisole - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Aromatic alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 199.048 Da
• Monoisotopic Mass: 199.048 Da
• Topological Polar Surface Area: 95.500 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