2-Isopropoxyphenol

Base Information

• Chemical Name: 2-Isopropoxyphenol
• CAS No.: 4812-20-8
• Molecular Formula: C9H12O2
• Molecular Weight: 152.193
• Hs Code.: 2942000000
• European Community (EC) Number: 225-379-1
• UNII: X51P4UE6X7
• DSSTox Substance ID: DTXSID5041431
• Nikkaji Number: J236.627D
• Wikidata: Q26841286
• Metabolomics Workbench ID: 49547
• ChEMBL ID: CHEMBL3182286
• Mol file: 4812-20-8.mol

Synonyms:2-isopropoxyphenol

Chemical Property of 2-Isopropoxyphenol

Chemical Property:

• Appearance/Colour: clear light yellow to light red-brown liquid
• Vapor Pressure: 0.0798mmHg at 25°C
• Melting Point: 206 - 207oC
• Refractive Index: n20/D 1.514(lit.)
• Boiling Point: 219.7 °C at 760 mmHg
• PKA: 9.99±0.35(Predicted)
• Flash Point: 87.9 °C
• PSA: 29.46000
• Density: 1.047 g/cm³
• LogP: 2.17940
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.083729621
• Heavy Atom Count: 11
• Complexity: 112

Purity/Quality:

99.0% ^*data from raw suppliers

o-Isopropoxyphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)OC1=CC=CC=C1O
• Uses: 2-Isopropoxyphenol was used as a target chemical in developing a method to measure the urinary phenolic metabolites of pesticides.

Technology Process of 2-Isopropoxyphenol

There total 19 articles about 2-Isopropoxyphenol 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: 97.4%

→ 2-Isopropoxyphenol (4812-20-8)

Guidance literature:

Reference yield: 88.0%

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) + isopropyl bromide (75-26-3) → 2-Isopropoxyphenol (4812-20-8)

Guidance literature:

With potassium carbonate; In acetone; for 24h; Reflux;

DOI:10.1016/j.tet.2011.06.013

Reference yield: 88.0%

2,2-dimethyl-1,3-benzodioxole (14005-14-2) → 2-Isopropoxyphenol (4812-20-8)

Guidance literature:

With aluminium trichloride; sulfuric acid;

upstream raw materials:

o-methoxyphenyl i-propyl ether

2,2-dimethyl-1,3-benzodioxole

2-isopropoxybenzoic acid

isopropyl bromide

Downstream raw materials:

2-Acetoxy-benzoic acid 2-isopropoxy-phenyl ester

[2-(2-isopropoxy-phenoxy)-ethyl]-carbamic acid tert-butyl ester

2,5-dimethoxy-3-isopropoxyphenylboronic acid

2,5-dimethoxy-3-isopropoxyphenyl bromide

Refernces

• 1、 Li, Wei,Gao, Guolin,Gao, Yuan,Yang, Chao,Xia, Wujiong. "Direct oxidation of the C(sp2)-C(sp3) bond from benzyltrimethylsilanes to phenols". . p. 5291 - 5293. Retrieved 2017/07/10.
• 2、 Stephan, Michel,Zupancic, Borut,Mohar, Barbara. "Synthesis of bulky 1,2-dialkoxy- and 1,2,3-trialkoxy-arenes". experimental part. p. 6308 - 6315. Retrieved 2011/09/19.