Bis(p-nitrobenzyl) Phosphate - ≥97% , CAS No.14390-40-0

CAS: 14390-40-0 Cat. No.: B333313 Molecular Weight: 368.24

GRADE & PURITY ≥97%

Synonyms

Bis(p-nitrobenzyl) Phosphate | DTXSID30322626 | NSC401700 | NSC-401700 | Benzenemethanol, hydrogen phosphate (ester) | SCHEMBL5069158 | AKOS030241517 | SMR001875389 | FT-0663348 | Bis(4-nitrobenzyl) hydrogen phosphate | BDBM50466727 | J-007881 | MLS003171

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A phosphorylating reagent.

Specifications

Synonyms

Bis(p-nitrobenzyl) Phosphate | DTXSID30322626 | NSC401700 | NSC-401700 | Benzenemethanol, hydrogen phosphate (ester) | SCHEMBL5069158 | AKOS030241517 | SMR001875389 | FT-0663348 | Bis(4-nitrobenzyl) hydrogen phosphate | BDBM50466727 | J-007881 | MLS003171

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1COP(=O)(O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: bis[(4-nitrophenyl)methyl] hydrogen phosphate
• InChIKey: JSPSCIMSQMTXFU-UHFFFAOYSA-N
• INCHI: 1S/C14H13N2O8P/c17-15(18)13-5-1-11(2-6-13)9-23-25(21,22)24-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2,(H,21,22)
• Isomeric SMILES: C1=CC(=CC=C1COP(=O)(O)OCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 368.24
• Reaxy-Rn: 2182772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2182772&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dialkyl phosphates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Dialkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 368.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 368.041 Da
• Monoisotopic Mass: 368.041 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 462.000
• 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