(4,5-Dimethoxy-2-nitrophenyl)(phenyl)methanol - ≥95% , CAS No.179104-60-0

CAS: 179104-60-0 Cat. No.: D977586 Molecular Weight: 289.280

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)C(C2=CC=CC=C2)O)[N+](=O)[O-])OC
• IUPAC Name: (4,5-dimethoxy-2-nitrophenyl)-phenylmethanol
• InChIKey: KMJVFOOQNYHSOV-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5/c1-20-13-8-11(12(16(18)19)9-14(13)21-2)15(17)10-6-4-3-5-7-10/h3-9,15,17H,1-2H3
• Molecular Weight: 289.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Nitrophenyl ethers Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Alkyl aryl ethers Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Aromatic alcohols Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Nitrophenyl ether - O-dimethoxybenzene - Dimethoxybenzene - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Secondary alcohol - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Aromatic alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Alcohol - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 289.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 289.095 Da
• Monoisotopic Mass: 289.095 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1