2-Methyl-2-nitro-1-propanol

Base Information

• Chemical Name: 2-Methyl-2-nitro-1-propanol
• CAS No.: 76-39-1
• Molecular Formula: C4H9 N O3
• Molecular Weight: 119.12
• European Community (EC) Number: 200-957-6
• NSC Number: 17676
• UNII: RGG97AOX42
• DSSTox Substance ID: DTXSID8026436
• Nikkaji Number: J2.820G
• Wikidata: Q27288109
• ChEMBL ID: CHEMBL3187854
• Mol file: 76-39-1.mol

Synonyms:2-METHYL-2-NITRO-1-PROPANOL;76-39-1;2-Methyl-2-nitropropan-1-ol;1-Propanol, 2-methyl-2-nitro-;2-Methyl-2-nitropropanol;2-Nitro-2-methylpropanol;2-Nitro-2-methyl-1-propanol;2-Nitroisobutanol;HSDB 5213;EINECS 200-957-6;NSC 17676;UNII-RGG97AOX42;RGG97AOX42;AI3-02258;DTXSID8026436;NSC-17676;1-Propanol,2-methyl-2-nitro-;NSC17676;SCHEMBL324864;DTXCID706436;WLN: WNX1&1&1Q;CHEMBL3187854;Tox21_301911;MFCD00007394;AKOS015912963;CAS-76-39-1;NCGC00255278-01;AS-59479;LS-122556;CS-0242540;FT-0612922;M0696;2-METHYL-2-NITROPROPAN-1-OL [HSDB];D95399;EN300-251459;Q27288109

Chemical Property of 2-Methyl-2-nitro-1-propanol

Chemical Property:

• Vapor Pressure: 0.0634mmHg at 25°C
• Melting Point: 86-89 °C(lit.)
• Refractive Index: 1.4413 (estimate)
• Boiling Point: 94-95 °C10 mm Hg(lit.)
• PKA: 13.79±0.10(Predicted)
• Flash Point: 92.1oC
• PSA: 66.05000
• Density: 1.135g/cm3
• LogP: 0.55720
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 119.058243149
• Heavy Atom Count: 8
• Complexity: 93.9

Purity/Quality:

99.9% ^*data from raw suppliers

2-Methyl-2-nitropropan-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aliphatic
• Canonical SMILES: CC(C)(CO)[N+](=O)[O-]

Technology Process of 2-Methyl-2-nitro-1-propanol

There total 10 articles about 2-Methyl-2-nitro-1-propanol 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: 96.6%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-nitropropane (79-46-9) → 2-nitro-2-methylpropanol (76-39-1)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃; for 3h; Reagent/catalyst; Temperature;

Reference yield: 71.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-bromo-2-nitropropane (5447-97-2) → 2-nitro-2-methylpropanol (76-39-1)

Guidance literature:

2-bromo-2-nitropropane; With indium; In tetrahydrofuran; for 0.333333h; Sonication;

formaldehyd; In tetrahydrofuran; for 4h; Sonication;

DOI:10.1055/s-0030-1258581

Reference yield:

2-Methyl-2-nitro-1,3-propanediol (77-49-6) → 3-nitrobutan-2-ol (6270-16-2) + 2-nitro-2-methylpropanol (76-39-1)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; diethylenetriamine-N,N,N',N",N"-pentaacetic acid pentasodium salt; In water; at 50 - 100 ℃; for 3.41667h; under 26618.1 Torr; Autoclave;

upstream raw materials:

formaldehyd

2-nitropropane

methylamine

water

Downstream raw materials:

benzyl-(β-nitro-isobutyl)-ether

Bis-(2-methyl-2-nitro-propyl)-formal

cyclohexyl-(β-nitro-isobutyl)-amine

4-nitro-N-(β-nitro-isobutyl)-aniline

Refernces

• 1、 -. "Preparation method of 2-nitro-2-methyl-1-propanol crystal". Paragraph 0042-0053. . Retrieved 2019/01/08.
• 2、 -. "A 2-nitro-2-methyl-1-propanol". Paragraph 0030. . Retrieved 2017/04/11.