1-Ethoxy-4-fluoro-2-nitrobenzene , CAS No.321-04-0

CAS: 321-04-0 Cat. No.: E992102 分子式: C₈H₈FNO₃ 分子量: 185.150

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCOC1=C(C=C(C=C1)F)[N+](=O)[O-]
• IUPAC Name: 1-ethoxy-4-fluoro-2-nitrobenzene
• InChIKey: UERNJNZUJBOYAI-UHFFFAOYSA-N
• INCHI: 1S/C8H8FNO3/c1-2-13-8-4-3-6(9)5-7(8)10(11)12/h3-5H,2H2,1H3
• 分子量: 185.150

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: Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenol ether - Phenoxy compound - Nitroaromatic compound - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic oxygen compound - Organic oxide - Organofluoride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - 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: 185.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 185.049 Da
• Monoisotopic Mass: 185.049 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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