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6-Nitropiperonal - >97.0%(GC), high purity , CAS No.712-97-0
Basic Description
Synonyms
6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde | 1, 6-nitro- | 6-Nitro-1,3-benzodioxole-5-carboxaldehyde | NRZWECORTTWSEF-UHFFFAOYSA- | 2-Nitro-4,5-methylenedioxybenzaldehyde | MFCD00005829 | 6-Nitropiperonal, 97% | NSC66217 | NSC-66217 | Z104477608 | 4,5-(me
Specifications & Purity
≥97%(GC)
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodioxoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzodioxoles
Alternative Parents
Nitroaromatic compounds Aryl-aldehydes Benzenoids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzodioxole - Nitroaromatic compound - Aryl-aldehyde - Benzenoid - C-nitro compound - Organic nitro compound - Acetal - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
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
Pubchem Sid
488181746
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488181746
IUPAC Name
6-nitro-1,3-benzodioxole-5-carbaldehyde
INCHI
InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
InChIKey
NRZWECORTTWSEF-UHFFFAOYSA-N
Smiles
C1OC2=C(O1)C=C(C(=C2)C=O)[N+](=O)[O-]
Isomeric SMILES
C1OC2=C(O1)C=C(C(=C2)C=O)[N+](=O)[O-]
WGK Germany
3
RTECS
DF4912750
Molecular Weight
195.13
Beilstein
19125
Reaxy-Rn
384010
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=384010&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air & Light Sensitive
Melt Point(°C)
97 °C
Molecular Weight
195.130 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
195.017 Da
Monoisotopic Mass
195.017 Da
Topological Polar Surface Area
81.400 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
251.000
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
Citations of This Product
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1 Citations
I2306750