Acrolein-DNPH solution - analytical standard, 100μg/ml in Acetonitrile , CAS No.888-54-0

CAS: 888-54-0 Cat. No.: A114137 Formula: C₉H₈N₄O₄ Molecular Weight: 236.18 EC Number: 626-989-4

GRADE & PURITY Analytical standard, 100μg/ml in Acetonitrile

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

analytical standard, 100μg/ml in Acetonitrile

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

508811697

Canonical Smiles

C=CC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

2,4-dinitro-N-[(E)-prop-2-enylideneamino]aniline

InChIKey

JJPZHGIYUVFTGG-BJMVGYQFSA-N

INCHI

1S/C9H8N4O4/c1-2-5-10-11-8-4-3-7(12(14)15)6-9(8)13(16)17/h2-6,11H,1H2/b10-5+

Isomeric SMILES

C=C/C=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

Molecular Weight

236.18

Reaxy-Rn

960602

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=960602&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 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 zwitterion - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - 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

• Molecular Weight: 236.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 236.055 Da
• Monoisotopic Mass: 236.055 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 333.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1