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

CAS: 1594-56-5 Cat. No.: D154714 Formule: C₇H₃N₃O₄S Poids moléculaire: 225.18 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

504752655

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752655

Sourires canoniques

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

Isomères SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N

RTECS

XK9450000

Poids moléculaire

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
• 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: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Point de fusion (°C): 139 °C
• Poids moléculaire: 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