2，3-Dimethoxy-5-nitrophenol - ≥95% , CAS No.32905-09-2

CAS: 32905-09-2 Cat. No.: D730641 分子式: C₈H₉NO₅ 分子量: 199.16 PubChem CID: 22326867

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: COC1=CC(=CC(=C1OC)O)[N+](=O)[O-]
• IUPAC Name: 2,3-dimethoxy-5-nitrophenol
• InChIKey: OHKOOWDMYYNFBX-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3
• 異性体SMILES: COC1=CC(=CC(=C1OC)O)[N+](=O)[O-]
• PubChem CID: 22326867
• 分子量: 199.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Dimethoxybenzenes Methoxyphenols Nitrophenols Methoxyanilines Anisoles Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrophenol - Methoxyphenol - Dimethoxybenzene - O-dimethoxybenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - 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 - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Organic oxide - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 199.160 g/mol
• XLogP3: 1.300
• 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