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:

N-[8]quinolyl-N'-isopropyl-urea

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

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

3-isopropyl-4-methoxi phenylurea

Refernces

Novel tandem cyclizations/reaction with electrophiles of α-aminoalkyl radicals

10.1021/jo981735d

The research explores a new reaction sequence involving the formation of R-aminoalkyl radicals, their addition to unactivated double bonds, reduction to carbanions, and subsequent trapping by electrophiles to synthesize pyrrolidines with functional groups at C-3. The study highlights the significance of constructing carbon-carbon bonds adjacent to nitrogen for synthesizing biologically important nitrogen-containing compounds. Key chemicals involved in this research include N-(R-aminobutyl)benzotriazole, which is prepared from the condensation of a secondary amine, butyraldehyde, and benzotriazole. This compound serves as the precursor for the radical intermediates. SmI2 (samarium diiodide) plays a crucial role in the reduction steps, facilitating the transformation of radicals to carbanions. Various electrophiles such as water, methyl alcohol-d, ketones, aldehydes, iodine, and isopropyl isocyanate are used to trap the carbanions, yielding different pyrrolidine derivatives. The research demonstrates the potential of this novel tandem cyclization strategy for the synthesis of alkaloids and other nitrogen-containing heterocycles.

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