3,4-Methylenedioxynitrobenzene - ≥98% , CAS No.2620-44-2

CAS: 2620-44-2 Cat. No.: M157812 Molecular Weight: 167.12 Beilstein Registry Number: 19,20 EC Number: 220-055-6

GRADE & PURITY ≥98%

Synonyms

Methylenedioxynitrobenzene | STK318151 | 1-nitro-3,4-methylenedioxybenzene | 5-nitro-2H-1,3-benzodioxole | 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol | 5-Nitro-1,3-benzodioxole | BDBM50023678 | M0848 | 4,5-Methylenedioxynitrobenzene | 5-Nitro-1,3-dioxainda

Storage

Room temperature

Shipped In

Normal

Overview

1,2-(Methylenedioxy)-4-nitrobenzene undergoes continuous hydrogenation in supercritical CO2 with poly siloxane-supported noble metal catalyst in small flow reactor。

Specifications

Synonyms

Methylenedioxynitrobenzene | STK318151 | 1-nitro-3, 4-methylenedioxybenzene | 5-nitro-2H-1, 3-benzodioxole | 2-amino-1-(2, 5-dimethoxyphenyl)ethan-1-ol | 5-Nitro-1, 3-benzodioxole | BDBM50023678 | M0848 | 4, 5-Methylenedioxynitrobenzene | 5-Nitro-1, 3-dioxainda

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508808654
• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 5-nitro-1,3-benzodioxole
• InChIKey: SNWQAKNKGGOVMO-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 167.12
• Beilstein: 19,20
• Reaxy-Rn: 169063
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=169063&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 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 - 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 - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: acetone: soluble 2.5%, clear to slightly hazy, yellow
• Flash Point(°F): 289.4 °F
• Flash Point(°C): 143 °C
• Melt Point(°C): 146-148 °C
• Molecular Weight: 167.120 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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