5-Acetamido-2-nitrobenzoic Acid - ≥98%(T) , CAS No.4368-83-6

CAS: 4368-83-6 Cat. No.: A151552 Molecular Weight: 224.17 Beilstein Registry Number: 14(2)245 EC Number: 224-461-4

GRADE & PURITY ≥98%(T)

Synonyms

Oprea1_692395 | A826401 | 5-(Acetamido)-2-nitrobenzoic acid | EN300-7424542 | FT-0619682 | 5-Acetamido-2-nitrobenzoic acid | 5-acetamido-2-nitro-benzoic acid | 3'-Carboxy-4'-nitroacetanilide | MFCD00035889 | 5-Acetylamino-2-nitrobenzoic acid | 5-ACETYLAMI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Oprea1_692395 | A826401 | 5-(Acetamido)-2-nitrobenzoic acid | EN300-7424542 | FT-0619682 | 5-Acetamido-2-nitrobenzoic acid | 5-acetamido-2-nitro-benzoic acid | 3'-Carboxy-4'-nitroacetanilide | MFCD00035889 | 5-Acetylamino-2-nitrobenzoic acid | 5-ACETYLAMI

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 5-acetamido-2-nitrobenzoic acid
• InChIKey: ZSHFMOUMOUOGKI-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
• Molecular Weight: 224.17
• Beilstein: 14(2)245
• Reaxy-Rn: 2130564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2130564&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: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: C-nitro compound - amidobenzoic acid

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

• Melt Point(°C): 225°C(dec.)(lit.)
• Molecular Weight: 224.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 224.043 Da
• Monoisotopic Mass: 224.043 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 312.000
• 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