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Acrolein-DNPH solution - analytical standard,100μg/ml in Acetonitrile, high purity , CAS No.888-54-0
Basic Description
Synonyms
AS-40786 | Acrolein-2,4-dinitrophenylhydrazone, BCR(R) certified Reference Material | InChI=1/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+ | Acrolein-2,4-dinitrophenylhydrazone 1000 microg/mL in Acetonitrile | Acrolein-2,4-DNP
Specifications & Purity
analytical standard, 100μg/ml in Acetonitrile
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
2,4-dinitro-N-[(E)-prop-2-enylideneamino]aniline
INCHI
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+
InChIKey
JJPZHGIYUVFTGG-BJMVGYQFSA-N
Smiles
C=CC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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1 Citations
J2126257