6-Nitropiperonal - ≥97%(GC) , CAS No.712-97-0

CAS: 712-97-0 Cat. No.: N159573 Formula: C₈H₅NO₅ Molecular Weight: 195.13 Beilstein Registry Number: 19125 EC Number: 211-926-1

GRADE & PURITY ≥97%(GC)

Synonyms

6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde|1, 6-nitro-|6-Nitro-1,3-benzodioxole-5-carboxaldehyde|2-Nitro-4,5-methylenedioxybenzaldehyde|4,5-(methylenedioxy)-2-nitrobenzaldehyde|Piperonal, 6-nitro-|4,5-Methylenedioxy-2-nitrobenzaldehyde|6-Nitro-1,3-benzodioxole-5-carbaldehyde|1,3-BENZODIOXOLE-5-CARBOXALDEHYDE, 6-NITRO-|1, 5-formyl-6-nitro-|3,4-(Methylenedioxy)-6-nitrobenzaldehyde|6-Nitropiperonal|1,3-Benzodioxole-5-carboxaldehyde,6-nitro-|3,4-Methylenedioxy-6-nitrobenzaldehyde|6-nitro-1,3-dioxaindane-5-carbaldehyde|6-Nitro-1,3-benzodioxole-5-carbaldehyde #|6-nitro-benzo[1,3]dioxole-5-carbaldehyde

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde | 1, 6-nitro- | 6-Nitro-1,3-benzodioxole-5-carboxaldehyde | 2-Nitro-4,5-methylenedioxybenzaldehyde | 4,5-(methylenedioxy)-2-nitrobenzaldehyde | Piperonal, 6-nitro- | 4,5-Methylenedioxy-2-nitrobenzaldehyde | 6-Nitro-1,3-benzodioxole-5-carbaldehyde | 1,3-BENZODIOXOLE-5-CARBOXALDEHYDE, 6-NITRO- | 1, Show more

Specifications & Purity

≥97%(GC)

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

Pubchem Sid

488181746

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181746

Canonical Smiles

C1OC2=C(O1)C=C(C(=C2)C=O)[N+](=O)[O-]

IUPAC Name

6-nitro-1,3-benzodioxole-5-carbaldehyde

InChIKey

NRZWECORTTWSEF-UHFFFAOYSA-N

INCHI

1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2

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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air & Light Sensitive
• x_melt_point_char: 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 712-97-0, the molecular formula is C8H5NO5, and the molecular weight is 195.13 g/mol. InChIKey NRZWECORTTWSEF-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.