2-Nitro-2-phenylpropane-1,3-diol

Base Information

• Chemical Name: 2-Nitro-2-phenylpropane-1,3-diol
• CAS No.: 5428-02-4
• Molecular Formula: C9H11NO4
• Molecular Weight: 197.191
• Hs Code.: 2906299090
• European Community (EC) Number: 410-360-4,686-294-7
• NSC Number: 12791
• DSSTox Substance ID: DTXSID60279477
• Wikidata: Q82012085
• Mol file: 5428-02-4.mol

Synonyms:2-nitro-2-phenylpropane-1,3-diol;5428-02-4;2-Nitro-2-phenyl-1,3-propanediol;2-Nitro-2-phenyl-propane-1,3-diol;MFCD00218497;NSC12791;Oprea1_585340;SCHEMBL9125322;DTXSID60279477;2-Nitro-2 Phenyl-1.3-Propanediol;2-nitro-2-phenyl-1, 3-propanediol;BBL101063;CCG-53029;NSC 12791;NSC-12791;STL554857;AKOS005256406;2- Nitro-2 Phenyl-1, 3-Propanediol;MS-20143;CS-0453455;FT-0613157;EC 410-360-4;2-Nitro-2-phenyl-propane-1,3-diol, AldrichCPR;SR-01000642222-1

Chemical Property of 2-Nitro-2-phenylpropane-1,3-diol

Chemical Property:

• Vapor Pressure: 5.56E-07mmHg at 25°C
• Melting Point: 100-102 °C
• Refractive Index: 1.58
• Boiling Point: 396 °C at 760 mmHg
• PKA: 12.53±0.10(Predicted)
• Flash Point: 175.7 °C
• PSA: 86.28000
• Density: 1.337 g/cm³
• LogP: 0.66640
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 197.06880783
• Heavy Atom Count: 14
• Complexity: 192

Purity/Quality:

99.9% ^*data from raw suppliers

2-Nitro-2-phenylpropane-1,3-diol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T,N
• Statements: 21/22-39-41-43-51/53-48/25
• Safety Statements: 45-53-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(CO)(CO)[N+](=O)[O-]

Technology Process of 2-Nitro-2-phenylpropane-1,3-diol

There total 6 articles about 2-Nitro-2-phenylpropane-1,3-diol 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: 94.0%

1-nitro-1-phenylmethane (622-42-4) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → 2-nitro-2-phenyl-propane-1,3-diol (5428-02-4)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; ethanol; water; at 20 ℃; for 5h; Inert atmosphere;

DOI:10.1002/chem.200701875

Reference yield: 78.0%

1-nitro-1-phenylmethane (622-42-4) + sodium carbonate monohydrate → 3-nitrobenzene-1,2-diol (6665-98-1) + 2-nitro-2-phenyl-propane-1,3-diol (5428-02-4)

Guidance literature:

With formaldehyd; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; toluene;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + benzyl chloride (100-44-7) → 2-nitro-2-phenyl-propane-1,3-diol (5428-02-4)

Guidance literature:

With pyridine; sodium nitrite; In methanol; at 40 - 45 ℃; for 10h; Solvent; Temperature; Reagent/catalyst; Concentration;

upstream raw materials:

1-nitro-1-phenylmethane

formaldehyd

triethylamine

benzyl bromide

Downstream raw materials:

1,3-dimethyl-5-nitro-5-phenyl-hexahydro-pyrimidine

2,2-dimethyl-5-phenyl-1,3-dioxan-5-amine

Refernces

• 1、 Zhao, Liyu,Sun, Yin,Yin, Wenbo,Tian, Linfeng,Sun, Nannan,Zheng, Yang,Zhang, Chu,Zhao, Shizhen,Su, Xin,Zhao, Dongmei,Cheng, Maosheng. "Design, synthesis, and biological activity evaluation of 2-(benzo[b]thiophen-2-yl)-4-phenyl-4,5-dihydrooxazole derivatives as broad-spectrum antifungal agents". . . Retrieved 2021/11/22.
• 2、 -. "Preparation method of 2-nitro-2-substituted phenylpropane-1,3-diol". Paragraph 0028-0042; 0045-0059; 0062-0076; 0079-0093; 0096. . Retrieved 2021/01/29.