3-Acetamido-4-methyl-2-nitrobenzoic acid - ≥96% , CAS No.7356-52-7

CAS: 7356-52-7 Cat. No.: A186321 Molecular Weight: 238.2

GRADE & PURITY ≥96%

Synonyms

3-acetamido-4-methyl-2-nitrobenzoic acid|7356-52-7|3-acetamido-4-methyl-2-nitro-benzoic acid|MFCD00755098|2-NITRO-3-ACETYLAMINO-4-METHYLBENZOIC ACID|Benzoic acid, 3-(acetylamino)-4-methyl-2-nitro-|NSC53197|3-(acetylamino)-4-methyl-2-nitrobenzoic acid|Opre

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-acetamido-4-methyl-2-nitrobenzoic acid | 7356-52-7 | 3-acetamido-4-methyl-2-nitro-benzoic acid | MFCD00755098 | 2-NITRO-3-ACETYLAMINO-4-METHYLBENZOIC ACID | Benzoic acid, 3-(acetylamino)-4-methyl-2-nitro- | NSC53197 | 3-(acetylamino)-4-methyl-2-nitrobenzoic acid | Opre

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])NC(=O)C
• IUPAC Name: 3-acetamido-4-methyl-2-nitrobenzoic acid
• InChIKey: TXVWKWQKCFPEDJ-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O5/c1-5-3-4-7(10(14)15)9(12(16)17)8(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)
• Isomeric SMILES: CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])NC(=O)C
• Molecular Weight: 238.2
• Reaxy-Rn: 2814486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2814486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Nitrobenzoic acids and derivatives Acetanilides Nitrotoluenes Nitrobenzenes N-acetylarylamines Benzoic acids Nitroaromatic compounds Benzoyl derivatives Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Nitrobenzoate - Acetanilide - Benzoic acid - N-acetylarylamine - Nitrobenzene - Nitrotoluene - Anilide - Nitroaromatic compound - Benzoyl - N-arylamide - Toluene - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 238.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.059 Da
• Monoisotopic Mass: 238.059 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 338.000
• 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