2,4-Dinitrophenyl Thiocyanate - ≥98%(GC) , CAS No.1594-56-5

CAS: 1594-56-5 Cat. No.: D154714 Formula: C₇H₃N₃O₄S Peso molecolare: 225.18 Numero EC: 216-477-5

GRADE & PURITY ≥98%(GC)

Synonyms

BENZENE, 2,4-DINITRO-1-THIOCYANATO- | DINITROPHENYL THIOCYANATE, 2,4- | 2,4-Dinitrofenylthiokyanat [Czech] | Tri-Rodazene | Nirit | Nirit Supra | Rodatox 60 | BS-43902 | T0199 | Thiocyanicacid,2,4-dinitrophenylester | 2,4-Dinitrothiocyanatebenzene | DNRB

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

BENZENE, 2,4-DINITRO-1-THIOCYANATO- | DINITROPHENYL THIOCYANATE, 2,4- | 2,4-Dinitrofenylthiokyanat [Czech] | Tri-Rodazene | Nirit | Nirit Supra | Rodatox 60 | BS-43902 | T0199 | Thiocyanicacid,2,4-dinitrophenylester | 2,4-Dinitrothiocyanatebenzene | DNRB

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

• Pubchem Sid: 504752655
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752655
• Sorrisi canonici: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N
• IUPAC Name: (2,4-dinitrophenyl) thiocyanate
• InChIKey: XQDQRCRASHAZBA-UHFFFAOYSA-N
• INCHI: 1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
• Isomeri SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N
• RTECS: XK9450000
• Peso molecolare: 225.18
• Reaxy-Rn: 1983292
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1983292&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aryl thioethers Thiocyanates Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Aryl thioether - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Thiocyanate - Sulfenyl compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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: C-nitro compound - thiocyanates

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

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive
• Punto di fusione (°C): 139 °C
• Peso molecolare: 225.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 224.984 Da
• Monoisotopic Mass: 224.984 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 314.000
• 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

Riferimenti

1. Qilan Xu, Yuhui Liu, Ling Cai, Yue Cao, Feng Chen, Liuzhu Zhou, Ping Zhu, Huijun Jiang, Qiao-Yan Jiang, Yang Sun, Jin Chen.  (2021)  A green electrolysis of silver-decorated MoS2 nanocomposite with an enhanced antibacterial effect and low cytotoxicity.  Nanoscale Advances,      [PMID:36133707] [10.1039/d1na00100k]

2. Xiao Tian, Sen Guo, Shanshan Zhang, Peisheng Li, Tianyi Wang, Chi-Tang Ho, Min-Hsiung Pan, Naisheng Bai.  (2019)  Chemical characterization of main bioactive constituents in Paeonia ostii seed meal and GC-MS analysis of seed oil.  JOURNAL OF FOOD BIOCHEMISTRY,  44  (1): (e13088).  [PMID:31646682] [10.1111/jfbc.13088]

3. Shuze Ren, Mahmoud Abou-Elsoud, Shasha Wang, Jiaojiao Chen, Xi Huang.  (2026)  High-performance emulsions via phosphorylated HDL/phosvitin interface engineering: Characterization, stability, and curcumin protection.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:41916165] [10.1016/j.ijbiomac.2026.151737]