5-Methyl-5-nitro-1,3-dioxane

Base Information

• Chemical Name: 5-Methyl-5-nitro-1,3-dioxane
• CAS No.: 1194-36-1
• Molecular Formula: C₅H₉NO₄
• Molecular Weight: 147.131
• NSC Number: 50313
• UNII: U2GJ795Y2G
• DSSTox Substance ID: DTXSID30152445
• Nikkaji Number: J40.589B
• Wikidata: Q83019076
• Mol file: 1194-36-1.mol

Synonyms:5-Methyl-5-nitro-1,3-dioxane;1194-36-1;1,3-Dioxane, 5-methyl-5-nitro-;m-DIOXANE, 5-METHYL-5-NITRO-;5-Nitro-5-methyl-1,3-dioxane;NSC 50313;BRN 0123791;AI3-32401;U2GJ795Y2G;NSC-50313;5-19-01-00056 (Beilstein Handbook Reference);NSC50313;1, 5-methyl-5-nitro-;UNII-U2GJ795Y2G;5-methyl-5-nitro-m-dioxane;SCHEMBL4787731;WLN: T6O COTJ ENW E1;DTXSID30152445;AENNTASTLOXXMY-UHFFFAOYSA-N;LS-62356

Chemical Property of 5-Methyl-5-nitro-1,3-dioxane

Chemical Property:

• Vapor Pressure: 0.0748mmHg at 25°C
• Boiling Point: 228.1°C at 760 mmHg
• Flash Point: 114.5°C
• PSA: 64.28000
• Density: 1.24g/cm³
• LogP: 0.54930
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 147.05315777
• Heavy Atom Count: 10
• Complexity: 135

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(COCOC1)[N+](=O)[O-]

Technology Process of 5-Methyl-5-nitro-1,3-dioxane

There total 3 articles about 5-Methyl-5-nitro-1,3-dioxane 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:

trioxane (188680-60-6) + 2-Methyl-2-nitro-1,3-propanediol (77-49-6) → 5-Methyl-5-nitro-[1,3]dioxan (1194-36-1) + polynitroformal

Guidance literature:

With toluene-4-sulfonic acid; In water; benzene;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-Methyl-2-nitro-1,3-propanediol (77-49-6) → 5-Methyl-5-nitro-[1,3]dioxan (1194-36-1)

Guidance literature:

With water; toluene-4-sulfonic acid;

DOI:10.1021/ja01855a030

Reference yield:

→ 5-Methyl-5-nitro-[1,3]dioxan (1194-36-1)

Guidance literature:

2-Methyl-2-nitro-propan-1,3-diol, Paraformaldehyd, Toluol-4-sulfonsaeure;

upstream raw materials:

formaldehyd

2-Methyl-2-nitro-1,3-propanediol

trioxane

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