4-(2-Methyl-2-nitropropyl)phenol

Base Information

• Chemical Name: 4-(2-Methyl-2-nitropropyl)phenol
• CAS No.: 16066-97-0
• Molecular Formula: C10H13NO3
• Molecular Weight: 195.218
• Hs Code.: 2908999090
• UNII: 46KX3TL8Q6
• DSSTox Substance ID: DTXSID50510866
• Nikkaji Number: J3.422.034D
• Wikidata: Q82369402
• Mol file: 16066-97-0.mol

Synonyms:4-(2-methyl-2-nitropropyl)phenol;16066-97-0;Phenol, 4-(2-methyl-2-nitropropyl)-;46KX3TL8Q6;SCHEMBL5830105;4(2-methyl-2-nitropropyl)phenol;DTXSID50510866;QEFUZHZUCRVJLK-UHFFFAOYSA-N;AMY16717;4-(2-methyl -2-nitropropyl)phenol;AKOS022171484;Phenol, p-(2-methyl-2-nitropropyl)-;F30910

Chemical Property of 4-(2-Methyl-2-nitropropyl)phenol

Chemical Property:

• Boiling Point: 344.2±25.0 °C(Predicted)
• PKA: 9.87±0.15(Predicted)
• PSA: 66.05000
• Density: 1.172±0.06 g/cm3(Predicted)
• LogP: 2.51320
• Solubility.: Chloroform, DCM, Ethyl Acetate
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 195.08954328
• Heavy Atom Count: 14
• Complexity: 202

Purity/Quality:

≥95% ^*data from raw suppliers

4-(2-Methyl-2-nitropropyl)phenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC1=CC=C(C=C1)O)[N+](=O)[O-]
• Uses: 4-(2-Methyl-2-nitropropyl)phenol is an intermediate in the synthesis of beta adrenoceptor modulator and a norepinephrine-serotonin uptake inhibitor for the treatment of obesity.

Technology Process of 4-(2-Methyl-2-nitropropyl)phenol

There total 6 articles about 4-(2-Methyl-2-nitropropyl)phenol 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: 99.6%

2-nitropropane (79-46-9) + (4-hydroxyphenyl)methanol (623-05-2) → 1-nitro-1,1-dimethyl-2-(4-hydroxyphenyl]ethane (16066-97-0)

Guidance literature:

With potassium tert-butylate; In diethylene glycol dimethyl ether; at 20 - 137 ℃; for 6h;

Reference yield: 8.0%

2-nitropropane (79-46-9) + (4-hydroxyphenyl)methanol (623-05-2) → 1-nitro-1,1-dimethyl-2-(4-hydroxyphenyl]ethane (16066-97-0) + 4-hydroxy-benzaldehyde (123-08-0,65581-83-1)

Guidance literature:

potassium fluoride; tetrabutyl-ammonium chloride; for 30h; Heating;

DOI:10.1002/ardp.19833160303

Reference yield:

aqueous NaCl + 2-nitropropane (79-46-9) + (4-hydroxyphenyl)methanol (623-05-2) → 1-nitro-1,1-dimethyl-2-(4-hydroxyphenyl]ethane (16066-97-0)

Guidance literature:

In n-heptane; diethylene glycol dimethyl ether; water; ethyl acetate;

upstream raw materials:

2-nitropropane

4-((dimethylamino)methyl)phenol

(4-hydroxyphenyl)methanol

4-hydroxy-benzaldehyde

Downstream raw materials:

4-(2-amino-2-methylpropyl)phenol

2,6-Dichlor-4-(2-methyl-2-nitropropyl)phenol

2-Chlor-4-(2-methyl-2-nitropropyl)phenol

4-Methoxy-(2-methyl-2-nitropropyl)benzol

Refernces

• 1、 -. "SALTS OF BENZOTHIAZOLONE COMPOUND AS BETA-2-ADRENOCEPTOR AGONIST". Page/Page column 36-37. . Retrieved 2014/03/25.
• 2、 -. "BENZOTHIAZOLONE COMPOUND". Paragraph 0217-0219. . Retrieved 2013/09/26.