2-Ethoxy-4-[(e)-2-nitroethenyl]phenol , CAS No.90922-85-3

CAS: 90922-85-3 Cat. No.: E1292291 分子式: C₁₀H₁₁NO₄ 分子量: 209.2 PubChem CID: 692556

Storage

Room temperature

Shipped In

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Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: CCOC1=C(C=CC(=C1)C=C[N+](=O)[O-])O
• IUPAC Name: 2-ethoxy-4-[(E)-2-nitroethenyl]phenol
• InChIKey: GAJIQLKTZKVZAJ-AATRIKPKSA-N
• INCHI: 1S/C10H11NO4/c1-2-15-10-7-8(3-4-9(10)12)5-6-11(13)14/h3-7,12H,2H2,1H3/b6-5+
• 異性体SMILES: CCOC1=C(C=CC(=C1)/C=C/[N+](=O)[O-])O
• PubChem CID: 692556
• 分子量: 209.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Styrenes Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - 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 - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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: 209.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1