2-Isopropylphenyl isocyanate

Base Information

• Chemical Name: 2-Isopropylphenyl isocyanate
• CAS No.: 56309-56-9
• Molecular Formula: C10H11NO
• Molecular Weight: 161.203
• Hs Code.: 2929109000
• European Community (EC) Number: 260-105-4
• UNII: 6EY4ZM4AEZ
• DSSTox Substance ID: DTXSID30204852
• Nikkaji Number: J296.633F
• Mol file: 56309-56-9.mol

Synonyms:2-Isopropylphenyl isocyanate;56309-56-9;1-isocyanato-2-isopropylbenzene;2-ISOPROPYLPHENYLISOCYANATE;1-isocyanato-2-propan-2-ylbenzene;o-Isopropylphenyl isocyanate;1-Isocyanato-2-isopropyl-benzene;6EY4ZM4AEZ;EINECS 260-105-4;MFCD00013850;1-Isocyanato-2-(1-methylethyl)benzene;Benzene, 1-isocyanato-2-(1-methylethyl)-;1-Isocyanato-2-(Propan-2-Yl)Benzene;o-Cumenyl isocyanate;isopropylphenyl isocyanate;UNII-6EY4ZM4AEZ;2-Isopropylphenyl Isocyante;SCHEMBL462794;DTXSID30204852;2-Isopropylphenyl isocyanate, 95%;1-isocyanato-2-propan-2-yl-benzene;AKOS005169889;AS-75575;FT-0612697;D95008;EN300-111037;A830993

Chemical Property of 2-Isopropylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.128mmHg at 25°C
• Refractive Index: n20/D 1.524(lit.)
• Boiling Point: 218.2 °C at 760 mmHg
• Flash Point: 76.1 °C
• PSA: 29.43000
• Density: 0.97 g/cm³
• LogP: 2.77730
• Sensitive.: Moisture Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

99% ^*data from raw suppliers

2-IsopropylphenylIsocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=CC=C1N=C=O
• Uses: 2-Isopropylphenyl isocyanate is used as intermediates.

Technology Process of 2-Isopropylphenyl isocyanate

There total 5 articles about 2-Isopropylphenyl isocyanate 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:

bis(trichloromethyl) carbonate (32315-10-9) + 2-isopropylaniline (643-28-7) → 1-isocyanato-2-isopropylbenzene (56309-56-9)

Guidance literature:

In 1,2-dichloro-ethane; at 70 - 83 ℃;

Reference yield:

2-isopropylphenyl trifluoromethanesulfonate (851199-82-1) + sodium isocyanate (917-61-3) → 1-isocyanato-2-isopropylbenzene (56309-56-9)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; Tris(3,6-dioxaheptyl)amine; In toluene; at 130 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ol400369n

Reference yield:

phosgene (75-44-5) + 2-isopropylaniline (643-28-7) → 1-isocyanato-2-isopropylbenzene (56309-56-9)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; toluene; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2009.09.051

upstream raw materials:

carbon dioxide

di-isopropyl azodicarboxylate

2-isopropylaniline

bis(trichloromethyl) carbonate

Downstream raw materials:

C₁₈H₂₀N₂O₄

(2-Isopropyl-phenyl)-carbamic acid 2-piperidin-1-yl-ethyl ester; hydrochloride

1-(2-Isopropyl-phenyl)-3-pyridin-4-yl-urea

1-(2-hydroxy-4-nitrophenyl)-3-(2-isopropylphenyl)urea

Refernces

• 1、 Zhou, Shuguang,Yao, Ting,Yi, Jicheng,Li, Dashuai,Xiong, Jing. "A simple and efficient synthesis of diaryl ureas with reduction of the intermediate isocyanate by triethylamine". . p. 315 - 319. Retrieved 2013/07/27.
• 2、 Bakshi, Pancham,Jin, Chao,Broutin, Pierre,Berhane, Beniam,Reed, Jon,Mullan, Michael. "Structural optimization of a CXCR2-directed antagonist that indirectly inhibits γ-secretase and reduces Aβ". experimental part. p. 8102 - 8112. Retrieved 2010/03/24.