N1-Methyl-4-nitro-1,2-phenylenediamine - ≥98% , CAS No.41939-61-1

CAS: 41939-61-1 Cat. No.: N158885 Molecular Weight: 167.17 EC Number: 808-144-3

GRADE & PURITY ≥98%

Synonyms

1,2-Diamino-N1-methyl-4-nitrobenzene | BCP08814 | N-Methyl-2-amino-4-nitroaniline | AB3980 | AC-22356 | N-1-Methyl-4-nitrobenzene-1,2-diamine | N1-Methyl-4-nitro-benzene-1,2-diamine | N1-Methyl-4-nitrobenzene-1,2-diamine | SY027378 | N1-Methyl-4-nitro-1,2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 2-Diamino-N1-methyl-4-nitrobenzene | BCP08814 | N-Methyl-2-amino-4-nitroaniline | AB3980 | AC-22356 | N-1-Methyl-4-nitrobenzene-1, 2-diamine | N1-Methyl-4-nitro-benzene-1, 2-diamine | N1-Methyl-4-nitrobenzene-1, 2-diamine | SY027378 | N1-Methyl-4-nitro-1, 2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762558
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762558
• Canonical Smiles: CNC1=C(C=C(C=C1)[N+](=O)[O-])N
• IUPAC Name: 1-N-methyl-4-nitrobenzene-1,2-diamine
• InChIKey: MNIKERWISBANET-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3
• Isomeric SMILES: CNC1=C(C=C(C=C1)[N+](=O)[O-])N
• Molecular Weight: 167.17
• Reaxy-Rn: 743437
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=743437&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: Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxide - Primary amine - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic salt - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Solubility: Soluble in Dimethylformamide
• Melt Point(°C): 177-181°C
• Molecular Weight: 167.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.069 Da
• Monoisotopic Mass: 167.069 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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. Xiaoying Yan, Fengna Dai, Zhao Ke, Kuangguo Yan, Chunhai Chen, Guangtao Qian, Hui Li.  (2021)  Synthesis of colorless polyimides with high Tg from asymmetric twisted benzimidazole diamines.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2021.110975]

2. Guangtao Qian, Fengna Dai, Haiquan Chen, Mengxia Wang, Mengjie Hu, Chunhai Chen, Youhai Yu.  (2021)  Polyimides with low coefficient of thermal expansion derived from diamines containing benzimidazole and amide: Synthesis, properties, and the N-substitution effect.  JOURNAL OF POLYMER SCIENCE,  59  (6): (510-518).  [PMID:] [10.1002/pol.20200879]

3. Guangtao Qian, Haiquan Chen, Guangliang Song, Fengna Dai, Chunhai Chen, Jianan Yao.  (2020)  Superheat-resistant polyimides with ultra-low coefficients of thermal expansion.  POLYMER,      [PMID:] [10.1016/j.polymer.2020.122482]