N,N-Dimethyl-4-nitroaniline - ≥98%(GC) , CAS No.100-23-2

CAS: 100-23-2 Cat. No.: N159863 Molecular Weight: 166.18 Beilstein Registry Number: 12(3)1583 EC Number: 202-832-1

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 202-832-1 | FT-0629510 | p-Nitro-N,N-dimethylaniline | AB01334117-02 | NCGC00342065-01 | 4-Nitro-N,N-dimethylaniline | p-Nitrodimethylaniline | Benzenamine,N-dimethyl-4-nitro- | D0760 | AKOS003236433 | 1-(Dimethylamino)-4-nitrobenzene | p-(Dimethyl

Storage

Room temperature

Shipped In

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Overview

Application：

It is an aromatic intermediate and in the experimental and theoretical study of the structure of N,N-dimethyl-4-nitroaniline derivatives as model compounds for non-linear optical organic materials.

Specifications

Synonyms

EINECS 202-832-1 | FT-0629510 | p-Nitro-N, N-dimethylaniline | AB01334117-02 | NCGC00342065-01 | 4-Nitro-N, N-dimethylaniline | p-Nitrodimethylaniline | Benzenamine, N-dimethyl-4-nitro- | D0760 | AKOS003236433 | 1-(Dimethylamino)-4-nitrobenzene | p-(Dimethyl

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

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This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180461
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180461
• Canonical Smiles: CN(C)C1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: N,N-dimethyl-4-nitroaniline
• InChIKey: QJAIOCKFIORVFU-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)[N+](=O)[O-]
• RTECS: BX7035000
• UN Number: 2811
• Packing Group: II
• Molecular Weight: 166.18
• Beilstein: 12(3)1583
• Reaxy-Rn: 638087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638087&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - C-nitro compound - Tertiary amine - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in dichloromethane. Insoluble in water. Solubility in hot methanol (almost transparency).
• Melt Point(°C): 165 °C
• Molecular Weight: 166.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 166.074 Da
• Monoisotopic Mass: 166.074 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 157.000
• 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. Hengyu Hao, Yuya Abe, Haixin Guo, Xiao Zhang, Richard Lee Smith Jr.  (2022)  Catalytic Transfer Hydrogenation and Ethanolysis of Furfural to Ethyl Levulinate Using Sulfonated Hf- or Ni-Catalysts Prepared with Mixed Solvents.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.2c04867]

2. Xing Long, Mingzhu Yao, Shaoyan Wang, Chuangqi Ren, Xiao Zhao, Chengrong Qin, Chen Liang, Caoxing Huang, Shuangquan Yao.  (2024)  Efficient separation of poplar lignin by a new carboxylic acid based eutectic solvent—choline chloride/malonic acid.  ChemSusChem,      [PMID:39719884] [10.1002/cssc.202402345]

3. Huimei Zhou, Wuliang Ma, Shaoning Wang, Enqing Zhu, Xin Li, Lili Zhang, Jinxia Ma, Zhiguo Wang.  (2024)  One pot approach for a recyclable, high-strength, wet-stable cellulose film.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153301]