4-Methoxy-2-nitrobenzamide - ≥98% , CAS No.33844-22-3

CAS: 33844-22-3 Cat. No.: M1062369 Summenformel: C₈H₈N₂O₄ Molekulargewicht: 196.16 PubChem CID: 118558

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=C(C=C1)C(=O)N)[N+](=O)[O-]
• IUPAC Name: 4-methoxy-2-nitrobenzamide
• InChIKey: QBDIKLOJLSJNTM-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O4/c1-14-5-2-3-6(8(9)11)7(4-5)10(12)13/h2-4H,1H3,(H2,9,11)
• Isomere SMILES: COC1=CC(=C(C=C1)C(=O)N)[N+](=O)[O-]
• PubChem CID: 118558
• Molekulargewicht: 196.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Benzamides Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Primary carboxylic acid amides 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: Nitrophenyl ether - Methoxyaniline - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Organic nitro compound - Primary carboxylic acid amide - C-nitro compound - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 196.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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