Dibromonitromethane

Base Information

• Chemical Name: Dibromonitromethane
• CAS No.: 598-91-4
• Molecular Formula: CHBr2NO2
• Molecular Weight: 218.832
• European Community (EC) Number: 690-866-1
• DSSTox Substance ID: DTXSID9021637
• Nikkaji Number: J79.695F
• Wikidata: Q72464684
• ChEMBL ID: CHEMBL1309179
• Mol file: 598-91-4.mol

Synonyms:Dibromonitromethane;dibromo(nitro)methane;598-91-4;Methane, dibromonitro-;CCRIS 9510;DTXSID9021637;Nitrodibromomethane;bis(bromanyl)-nitro-methane;CHBr2NO2;C-H-Br2-N-O2;DTXCID001637;SCHEMBL1778868;CHEMBL1309179;Tox21_200899;NCGC00091486-01;NCGC00091486-02;NCGC00091486-03;NCGC00258453-01;CAS-598-91-4;LS-90027;FT-0666512;A830396

Chemical Property of Dibromonitromethane

Chemical Property:

• Vapor Pressure: 3.46mmHg at 25°C
• Refractive Index: 1.579
• Boiling Point: 152.7 °C at 760 mmHg
• PKA: -0.76±0.50(Predicted)
• Flash Point: 46.1 °C
• PSA: 45.82000
• Density: 2.587g/cm³
• LogP: 1.85970
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 218.83535
• Heavy Atom Count: 6
• Complexity: 57.1

Purity/Quality:

98%Min ^*data from raw suppliers

Dibromonitromethane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C([N+](=O)[O-])(Br)Br

Technology Process of Dibromonitromethane

There total 9 articles about Dibromonitromethane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.5%

nitromethane (75-52-5) → dibromonitromethane (598-91-4) + bromopicrin (464-10-8)

Guidance literature:

With sodium hydroxide; bromine; In water; at 22 - 45 ℃; for 4 - 6h; Product distribution / selectivity; Industry scale;

Reference yield: 92.6%

nitromethane (75-52-5) → dibromonitromethane (598-91-4) + bromopicrin (464-10-8) + tetrabromo-1,2-dinitro-ethane

Guidance literature:

With sodium hydroxide; bromine; In water; at 24 - 48 ℃; for 3.5 - 4h; Product distribution / selectivity;

Reference yield:

5-bromo-6-hydroxy-5-nitro-dihydro-pyrimidine-2,4-dione (861566-19-0) + water (7732-18-5) → dibromonitromethane (598-91-4) + bromopicrin (464-10-8) + urea (57-13-6)

Guidance literature:

upstream raw materials:

diethyl ether

aniline

ethanol

5-bromo-6-hydroxy-5-nitro-dihydro-pyrimidine-2,4-dione

Downstream raw materials:

bromo-1 methoxy-2 cyclohexane

di(p-tolyl) disulfide

diphenyldisulfane

Refernces