Magnesium 4-Nitrobenzyl Malonate Hydrate - ≥95% , CAS No.83972-01-4

CAS: 83972-01-4 Cat. No.: M186843 Molecular Weight: 500.66（anhydrous）

GRADE & PURITY ≥95%

Synonyms

AKOS015964396 | Magnesium 3-((4-nitrobenzyl)oxy)-3-oxopropanoate | A840695 | magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate | AKOS015839493 | D91407 | Magnesium 4-Nitrobenzyl Malonate | magnesium 3-[(4-nitrophenyl)methoxy]-3-oxopropanoate | magnesiu

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS015964396 | Magnesium 3-((4-nitrobenzyl)oxy)-3-oxopropanoate | A840695 | magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate | AKOS015839493 | D91407 | Magnesium 4-Nitrobenzyl Malonate | magnesium 3-[(4-nitrophenyl)methoxy]-3-oxopropanoate | magnesiu

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].[Mg+2]
• IUPAC Name: magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate
• InChIKey: WAFDWKYNSTVECG-UHFFFAOYSA-L
• INCHI: 1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2
• Isomeric SMILES: C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].[Mg+2]
• Alternate CAS: 75321-09-4
• Molecular Weight: 500.66（anhydrous）
• Reaxy-Rn: 4343323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4343323&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid salts Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Carboxylic acid ester - Carboxylic acid salt - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Carboxylic acid - Organic oxoazanium - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 500.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 500.055 Da
• Monoisotopic Mass: 500.055 Da
• Topological Polar Surface Area: 225.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 297.000
• 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: 3

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