2-Nitro-1-propanol

Base Information

• Chemical Name: 2-Nitro-1-propanol
• CAS No.: 2902-96-7
• Molecular Formula: C3H7 N O3
• Molecular Weight: 105.093
• Hs Code.: 29055900
• European Community (EC) Number: 220-797-0
• NSC Number: 16159
• DSSTox Substance ID: DTXSID60863052
• Nikkaji Number: J25.003A
• Mol file: 2902-96-7.mol

Synonyms:2-nitro-1-propanol;2-nitropropanol;2NPOH cpd

Chemical Property of 2-Nitro-1-propanol

Chemical Property:

• Vapor Pressure: 0.021mmHg at 25°C
• Melting Point: -20°C (estimate)
• Refractive Index: n20/D 1.439(lit.)
• Boiling Point: 222.2°Cat760mmHg
• PKA: 7.36±0.13(Predicted)
• Flash Point: 100°C
• PSA: 66.05000
• Density: 1.184g/cm³
• LogP: 0.16710
• Storage Temp.: 2-8°C
• Water Solubility.: Slightly soluble in water.
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 105.042593085
• Heavy Atom Count: 7
• Complexity: 67.1

Purity/Quality:

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

2-Nitro-1-propanol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Nitrogen Compounds
• Canonical SMILES: CC(CO)[N+](=O)[O-]
• Uses: 2-Nitro-1-propanol is used in an improved synthesis of 2,2,2-trinitroethyl ethers. 2-Nitro-1-propanol is used in improved synthesis of 2,2,2-trinitroethyl ethers, inhibits methane production during in vitro ruminal fermentation. 2-Nitro-1-propanol was used in improved synthesis of 2,2,2-trinitroethyl ethers.

Technology Process of 2-Nitro-1-propanol

There total 8 articles about 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: 80.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + Nitroethane (79-24-3) → 2-NITROPROPANOL (2902-96-7)

Guidance literature:

In water;

DOI:10.1016/S0040-4020(97)00306-2

Reference yield: 70.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + Nitroethane (79-24-3) → 2-NITROPROPANOL (2902-96-7) + 2-Methyl-2-nitro-1,3-propanediol (77-49-6)

Guidance literature:

Nitroethane; With triethylamine; for 0.166667h; Inert atmosphere;

formaldehyd; at 20 ℃; for 25h;

Reference yield: 29.0%

2-nitropropene (4749-28-4) + 2,2,5-trimethyl-1,3-dioxane-4,6-dione (3709-18-0) → 2-NITROPROPANOL (2902-96-7) + (S)-2,2,5-trimethyl-5-(2-nitropropyl)-1,3-dioxane-4,6-dione (1374824-11-9)

Guidance literature:

With (R)-2,4,6-triisopropyl-N-((2-methyl-2-morpholinopropyl)carbamoyl)benzenesulfinamide; In cyclopentyl methyl ether; at -30 ℃; for 20h; optical yield given as %ee;

DOI:10.1021/ja306016b

upstream raw materials:

formaldehyd

Nitroethane

2-nitropropene

2,2,5-trimethyl-1,3-dioxane-4,6-dione

Downstream raw materials:

1-chloro-1-nitropropane

formaldehyd

(1-nitro-ethylidene)-phenyl-hydrazine

1-chloro-2-nitro-propane

Refernces

• 1、 Pei, Jun-Ping,Chen, Ying-Han,Liu, Yan-Kai. "Asymmetric Organocatalytic Sequential Reaction of Structurally Complex Cyclic Hemiacetals and Functionalized Nitro-olefins to Synthesize Diverse Heterocycles". supporting information. p. 3609 - 3612. Retrieved 2018/06/26.
• 2、 Kimmel, Kyle L.,Weaver, Jimmie D.,Lee, Melissa,Ellman, Jonathan A.. "Catalytic enantioselective protonation of nitronates utilizing an organocatalyst chiral only at sulfur". supporting information; scheme or table. p. 9058 - 9061. Retrieved 2012/07/14.