4'-Nitroacetanilide - ≥98% , CAS No.104-04-1

CAS: 104-04-1 Cat. No.: N159511 Molecular Weight: 180.16 Beilstein Registry Number: 2211960 EC Number: 203-169-0

GRADE & PURITY ≥98%

Synonyms

Acetanilide, p-nitro- | Acetic acid 4-nitroanilide | J-640230 | 4'-Nitroacetanilide | 4-NITROACETANILIDE | p-Nitrophenylacetanilide | doi:10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N | P-NITROACETANILIDE [MI] | HMS545F04 | N-(p-Nitrophenyl)acetamide | N-Acetyl-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetanilide, p-nitro- | Acetic acid 4-nitroanilide | J-640230 | 4'-Nitroacetanilide | 4-NITROACETANILIDE | p-Nitrophenylacetanilide | doi:10.14272/NQRLPDFELNCFHW-UHFFFAOYSA-N | P-NITROACETANILIDE [MI] | HMS545F04 | N-(p-Nitrophenyl)acetamide | N-Acetyl-4-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180528
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180528
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: N-(4-nitrophenyl)acetamide
• InChIKey: NQRLPDFELNCFHW-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: AE5075000
• Molecular Weight: 180.16
• Beilstein: 2211960
• Reaxy-Rn: 2211962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2211962&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: Nitrobenzenes N-acetylarylamines Nitroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Nitrobenzene - Nitroaromatic compound - N-arylamide - Acetamide - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EPHX1 Tchem Epoxide hydrolase 1 (644 Activities)

Discover Target: EPHX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

Discover Target: METAP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NEU3 Tchem Sialidase 3 (398 Activities)

Discover Target: NEU3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 213-215 °C
• Molecular Weight: 180.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 180.053 Da
• Monoisotopic Mass: 180.053 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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

References

1. Guo Pan, Zhan Yuzhong, Yang Yanliang, Lu Tianliang.  (2022)  Preparation of COFs Supported Pd as an Efficient Catalyst for the Hydrogenation of Aromatic Nitro.  CATALYSIS LETTERS,  152  (12): (3725-3732).  [PMID:] [10.1007/s10562-022-03941-4]

2. Qiao Xi, Jiang Mengna, Zhu Enze, Gu Yiwen, Chen Zhuoran, Ju Xin, Li Liangzhi, Zhong Xia, Chen Zhi.  (2024)  Mining, Identification, and Fermentation Optimization of Chitin Deacetylase from a Novel Strain Enterobacter sp. ZCDA27.  APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY,      [PMID:39625611] [10.1007/s12010-024-05124-w]