Ethyl Methyl Ketone 2,4-Dinitrophenylhydrazone - ≥98% , CAS No.958-60-1

CAS: 958-60-1 Cat. No.: E156098 Molecular Weight: 252.23 EC Number: 621-856-7

GRADE & PURITY ≥98%

Synonyms

DTXSID80871816 | (2E)-2-Butanone (2,4-dinitrophenyl)hydrazone # | E0439 | 1-(butan-2-ylidene)-2-(2,4-dinitrophenyl)hydrazine | Methyl Ethyl Ketone 2,4-Dinitrophenylhydrazone | N-(butan-2-ylideneamino)-2,4-dinitroaniline | SCHEMBL22261608 | 2-Butanone 2,4-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID80871816 | (2E)-2-Butanone (2, 4-dinitrophenyl)hydrazone # | E0439 | 1-(butan-2-ylidene)-2-(2, 4-dinitrophenyl)hydrazine | Methyl Ethyl Ketone 2, 4-Dinitrophenylhydrazone | N-(butan-2-ylideneamino)-2, 4-dinitroaniline | SCHEMBL22261608 | 2-Butanone 2, 4-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181898
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181898
• Canonical Smiles: CCC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C
• IUPAC Name: N-(butan-2-ylideneamino)-2,4-dinitroaniline
• InChIKey: WPWSANGSIWAACK-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O4/c1-3-7(2)11-12-9-5-4-8(13(15)16)6-10(9)14(17)18/h4-6,12H,3H2,1-2H3
• Isomeric SMILES: CCC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C
• Molecular Weight: 252.23
• Reaxy-Rn: 754167
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=754167&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: Phenylhydrazines Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrazones Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - C-nitro compound - Organic nitro compound - Hydrazone - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Organic oxide - 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

• Sensitivity: air sensitive
• Molecular Weight: 252.230 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 252.086 Da
• Monoisotopic Mass: 252.086 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 347.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1