N,N'-Diacetyl-1,4-phenylenediamine - ≥98% , CAS No.140-50-1

CAS: 140-50-1 Cat. No.: N159274 Molecular Weight: 192.22 EC Number: 205-417-3

GRADE & PURITY ≥98%

Synonyms

NSC 401116 | UNII-I96A01798W | AI3-16507 | D84616 | N-(4-acetamidophenyl)acetamide | N,N'-Diacetyl-1,4-phenylenediamine | Cambridge id 5135539 | 1,4-DIACETYLAMINOBENZENE | AKOS000492801 | Maybridge1_006168 | Oprea1_511954 | I96A01798W | N,N'-p-Phenylenebi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 401116 | UNII-I96A01798W | AI3-16507 | D84616 | N-(4-acetamidophenyl)acetamide | N, N'-Diacetyl-1, 4-phenylenediamine | Cambridge id 5135539 | 1, 4-DIACETYLAMINOBENZENE | AKOS000492801 | Maybridge1_006168 | Oprea1_511954 | I96A01798W | N, N'-p-Phenylenebi

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754145
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754145
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NC(=O)C
• IUPAC Name: N-(4-acetamidophenyl)acetamide
• InChIKey: KVEDKKLZCJBVNP-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)C
• Molecular Weight: 192.22
• Reaxy-Rn: 2806271
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2806271&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - N-arylamide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 192.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 192.09 Da
• Monoisotopic Mass: 192.09 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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