Isopropyl isocyanate

Base Information

• Chemical Name: Isopropyl isocyanate
• CAS No.: 1795-48-8
• Molecular Formula: C4H7NO
• Molecular Weight: 85.1057
• Hs Code.: 29291090
• European Community (EC) Number: 217-276-5
• UN Number: 2483
• DSSTox Substance ID: DTXSID3061976
• Nikkaji Number: J68.772C
• Wikidata: Q26840874
• Mol file: 1795-48-8.mol

Synonyms:Isopropyl Isocyanate 98%;Isocyanicacid, isopropyl ester (6CI,7CI,8CI);1-Methylethyl isocyanate;2-Isocyanatopropane;Isopropyl isocyanate;Propan-2-yl isocyanate;n-Isopropylisocyanate;Isopropyl Isocyanate 99.5%;2-isocyanatopropane;isopropyl isocyanate;propane, 2-isocyanato-;

Chemical Property of Isopropyl isocyanate

Chemical Property:

• Appearance/Colour: colorless liquid with a pungent odor
• Vapor Pressure: 100mmHg at 25°C
• Melting Point: < -75 °C
• Refractive Index: n20/D 1.382(lit.)
• Boiling Point: 76.6 °C at 760 mmHg
• Flash Point: 27°F
• PSA: 29.43000
• Density: 0.88 g/cm³
• LogP: 0.73060
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Solubility.: Chloroform (Soluble), Ethyl Acetate
• Water Solubility.: Insoluble
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 85.052763847
• Heavy Atom Count: 6
• Complexity: 71.6
• Transport DOT Label: Poison Inhalation Hazard Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T+,Xi
• Hazard Codes: F,T+,Xi
• Statements: 11-26-36/37/38-42
• Safety Statements: 16-23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Monoisocyanates
• Canonical SMILES: CC(C)N=C=O
• Uses: Isopropyl isocyanate is used as a reagent in the preparation of androgen receptor antagonist for prostate cancer treatment. It is also used in the synthesis of selective dual inhibitor of mammalian target of rapamycin (mTORC1 and mTORC2). Further, it serves as a reagent in the synthesis of O-aryl N-isopropylcarbamates. In addition to this, it is used as a derivatization reagent during the stereoisomeric analysis of secondary alcohols.

Technology Process of Isopropyl isocyanate

There total 47 articles about Isopropyl 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: 98.6%

phosgene (75-44-5) + isopropylamine (75-31-0) → Isopropyl isocyanate (1795-48-8)

Guidance literature:

In chlorobenzene; at 330 - 350 ℃; under 0 Torr; Temperature;

Reference yield: 94.64%

N-isopropyl-carbamic acid chloride (38955-43-0) → Isopropyl isocyanate (1795-48-8)

Guidance literature:

With triethylamine; In 1,2-dichloro-ethane; for 10h; Reagent/catalyst; Solvent; Temperature; Reflux;

Reference yield: 92.0%

iodobenzene (591-50-4) + (13C)-formic acid (1633-56-3) + diisopropyl-carbodiimide (693-13-0) → N-isopropylbenzamide + Isopropyl isocyanate (1795-48-8)

Guidance literature:

With palladium diacetate; 1,3-bis(mesityl)imidazolium chloride; In toluene; at 150 ℃; for 6h;

DOI:10.1002/asia.201601421

upstream raw materials:

diethyl ether

isobutyryl azide

N-bromo-isobutyramide

ethyl N-isopropylcarbamate

Downstream raw materials:

3-isopropyl-1-(4-chlorophenyl)urea

N-(4-acetyl-phenyl)-N'-isopropyl-urea

3-isopropyl-4-methoxi phenylurea

1-phenyl-3-i-propylurea

Refernces

• 1、 Riesco-Domínguez, Alejandra,Blanco-Ania, Daniel,Rutjes, Floris P. J. T.. "Continuous Flow Synthesis of Urea-Containing Compound Libraries Based on the Piperidin-4-one Scaffold". . p. 1312 - 1320. Retrieved 2018/04/02.
• 2、 -. "Azabicyalo derivative as well as preparation and application thereof". Paragraph 0178; 0179; 0180. . Retrieved 2016/10/07.