Methyl 4-hydroxy-3,5-dinitrobenzoate , CAS No.33927-05-8

CAS: 33927-05-8 Cat. No.: M1033170 PubChem CID: 1798993

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

COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]

IUPAC Name

methyl 4-hydroxy-3,5-dinitrobenzoate

InChIKey

CNPJNFNJIODHOF-UHFFFAOYSA-N

INCHI

1S/C8H6N2O7/c1-17-8(12)4-2-5(9(13)14)7(11)6(3-4)10(15)16/h2-3,11H,1H3

異性体SMILES

COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]

代替CAS番号

33927-05-8

PubChem CID

1798993

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitrophenols
• Alternative Parents: Nitrobenzoic acids and derivatives p-Hydroxybenzoic acid alkyl esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro 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

化学的性質と物理的性質

• 分子量: 242.140 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 242.018 Da
• Monoisotopic Mass: 242.018 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• 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