2-hydroxy-N,N-dimethyl-3-nitrobenzamide - ≥97% , CAS No.66952-65-6

CAS: 66952-65-6 Cat. No.: H1039216 Molecular Weight: 210.190

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C1=C(C(=CC=C1)[N+](=O)[O-])O
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-nitrobenzamide
• InChIKey: RVYOMZYDBIGQJO-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c1-10(2)9(13)6-4-3-5-7(8(6)12)11(14)15/h3-5,12H,1-2H3
• Molecular Weight: 210.190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Salicylamides Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Salicylamide - Salicylic acid or derivatives - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Vinylogous acid - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic 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 - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: 210.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 261.000
• 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