3-Isopropylphenol

Base Information

• Chemical Name: 3-Isopropylphenol
• CAS No.: 618-45-1
• Molecular Formula: C9H12 O
• Molecular Weight: 136.194
• Hs Code.: 2907199090
• European Community (EC) Number: 291-826-2,210-551-0
• NSC Number: 2209
• UNII: ERD00478GH
• DSSTox Substance ID: DTXSID0044571
• Nikkaji Number: J44.156B
• Wikidata: Q27277323
• ChEMBL ID: CHEMBL449684
• Mol file: 618-45-1.mol

Synonyms:3-isopropylphenol;3-isopropylphenol, sodium salt;m-isopropylphenol;meta-isopropylphenol

Chemical Property of 3-Isopropylphenol

Chemical Property:

• Vapor Pressure: 0.0499mmHg at 25°C
• Melting Point: 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)
• Boiling Point: 228 °C(lit.)
• PKA: 10.03±0.10(Predicted)
• Flash Point: 220 °F
• PSA: 20.23000
• Density: 0.994 g/mL at 25 °C(lit.)
• LogP: 2.51560
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 98.9

Purity/Quality:

99% ^*data from raw suppliers

3-Isopropylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xn
• Hazard Codes: C,Xn
• Statements: 22-34
• Safety Statements: 26-28-36/37/39-45-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C1=CC(=CC=C1)O
• Uses: 3-Isopropylphenol is an impurity of Propofol (P829750). 3-Isopropylphenol (m-Isopropylphenol) may be used in the linear solvation energy relationship (LSER) studies during the characterization of stationary phases in subcritical fluid chromatography.

Technology Process of 3-Isopropylphenol

There total 34 articles about 3-Isopropylphenol 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: 96.0%

meta-iso-propyl aniline (5369-16-4) → 3-isopropylhydroxybenzene (618-45-1)

Guidance literature:

meta-iso-propyl aniline; With sulfuric acid; at 20 ℃; Cooling with ice;

With sodium nitrite; In water; Reflux;

DOI:10.1002/hc.21275

Reference yield: 81.0%

2-iodo-propane (75-30-9) + 3-Iodophenol (626-02-8) → 3-isopropylhydroxybenzene (618-45-1)

Guidance literature:

2-iodo-propane; With zinc; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

3-Iodophenol; With 2,2':6,2''-terpyridine; nickel dichloride; In tetrahydrofuran; at 80 ℃; for 17h; Inert atmosphere;

DOI:10.1021/ol200098d

Reference yield: 64.0%

aluminium isopropoxide + (-)-menthol (2216-51-5) + phenol (108-95-2,27073-41-2) → 2-(1-methylethyl)phenol (88-69-7) + 4-Isopropylphenol (99-89-8) + isopropoxybenzene (2741-16-4) + 3-isopropylhydroxybenzene (618-45-1)

Guidance literature:

at 120 ℃; for 15h;

DOI:10.1007/s10600-008-9085-0

upstream raw materials:

3-isopropylanisole

meta-iso-propyl aniline

meta-hydroxy-α,α-dimethylbenzyl alcohol

4-isopropyl-2-hydroxybenzoic acid

Downstream raw materials:

3-hydroxy-alpha-methylstyrene

2-hydroxy-4-isopropylbenzaldehyde

3-Isopropyl-2,4,6-trinitro-phenol

(3-isopropyl-phenoxy)-acetic acid

Refernces

• 1、 Frateloreto, Federico,Capocasa, Giorgio,Olivo, Giorgio,Abdel Hady, Karim,Sappino, Carla,Di Berto Mancini, Marika,Levi Mortera, Stefano,Lanzalunga, Osvaldo,Di Stefano, Stefano. "Increasing the steric hindrance around the catalytic core of a self-assembled imine-based non-heme iron catalyst for C-H oxidation". . p. 537 - 542. Retrieved 2021/02/09.
• 2、 Kwong, Hoi-Ki,Lo, Po-Kam,Yiu, Shek-Man,Hirao, Hajime,Lau, Kai-Chung,Lau, Tai-Chu. "Highly Selective and Efficient Ring Hydroxylation of Alkylbenzenes with Hydrogen Peroxide and an Osmium(VI) Nitrido Catalyst". supporting information. p. 12260 - 12263. Retrieved 2017/09/06.