tert-Butylisocyanate Chemical Properties

Melting point:

85.5°C

Boiling point:

85-86 °C(lit.)

Density 

0.868 g/mL at 25 °C(lit.)

vapor pressure 

79hPa at 20℃

refractive index 

n20/D 1.386(lit.)

Flash point:

24 °F

storage temp. 

2-8°C

solubility 

Chloroform (Soluble), DMSO (Slightly)

form 

Liquid

color 

Clear colorless

Water Solubility 

1000g/L at 25℃

Sensitive 

Moisture Sensitive

BRN 

969479

Stability:

Hygroscopic, Moisture Sensitive

LogP

0.4

CAS DataBase Reference

1609-86-5(CAS DataBase Reference)

NIST Chemistry Reference

Propane, 2-isocyanato-2-methyl-(1609-86-5)

EPA Substance Registry System

tert-Butyl isocyanate (1609-86-5)

Safety Information

Hazard Codes 

F,T+,T

Risk Statements 

11-14-22-26-34-37-42-36/37/38-23/24/25-10

Safety Statements 

16-26-36/37/39-45-43-30-7/9

RIDADR 

UN 2484 6.1/PG 1

WGK Germany 

3

F 

10-21

TSCA 

Yes

HazardClass 

6.1

PackingGroup 

I

HS Code 

29291090

MSDS

• Language:English Provider:tert-Butylisocyanate
• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

tert-Butylisocyanate Usage And Synthesis

Chemical Properties

Clear colorless liquid

Chemical Properties

A clear, colorless, flammable liquid. Pungent odor.

Uses

t-Butyl Isocyanate is a useful intermediate in synthesizing SCH 503034, a potential drug in the treatment of Hepatitis C virus. The study discusses with data the drug inhibitive selectivity against the viral enzyme NS3 Protease.

General Description

A clear colorless liquid with a pungent odor. Flash point 68°F. Very toxic by ingestion, may also be toxic by skin absorption and inhalation. Vapors heavier than air. Less dense than water and insoluble in water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.

Air & Water Reactions

Highly flammable. May react with water to produce a toxic vapor. Very slowly decomposed by water.

Reactivity Profile

tert-Butylisocyanate can react exothermically with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizing agents, hydrides, phenols, and peroxides. May undergo polymerization with acids and bases. May react with water to form tert-butylamine and carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer 1969].

Health Hazard

TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Bromoacetates and chloroacetates are extremely irritating/lachrymators. Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat that will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.

Fire Hazard

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapors may travel to source of ignition and flash back. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water.

Potential Exposure

tert-Butyl isocyanate is used as a reagent in organic synthesis; used as intermediates in production of pharmaceuticals and other chemicals

Shipping

UN2484 tert-Butyl isocyanate, Hazard class: 6.1; Labels: 6.1—Poison Inhalation Hazard, 3—Flammable liquid. Inhalation Hazard Zone A. PGI

Purification Methods

It is LACHRYMATORY and TOXIC, and should have IR with 2251 (CN) cm-1 and no OH bands. The NMR should have one band at 1.37 ppm from TMS. Purify it by fractional distillation under reduced pressure. [Greene & Bergmark J Org Chem 36 3056 1971, Curtius J Prakt Chem 125 152 1930, Beilstein 4 IV 669.]

Incompatibilities

Highly flammable liquid and vapor; forms explosive mixture with air. Isocyanates are highly flammable and reactive with many compounds, even with themselves. Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Reaction with moist air, water or alcohols may form amines and insoluble polyureas and react exothermically, releasing toxic, corrosive or flammable gases, including carbon dioxide; and, at the same time, may generate a violent release of heat increasing the concentration of fumes in the air. Incompatible with amines, aldehydes, alkali metals, ammonia, carboxylic acids, caprolactum, alkaline materials, glycols, ketones, mercaptans, hydrides, organotin catalysts, phenols, strong acids, strong bases, strong reducing agents such as hydrides, urethanes, ureas. Elevated temperatures or contact with acids, bases, tertiary amines, and acyl-chlorides may cause explosive polymerization. Attacks some plastics, rubber and coatings. Contact with metals may evolve flammable hydrogen gas. May accumulate static electrical charges, and may cause ignition of its vapors

Waste Disposal

Dispose of contents and container to an approved waste disposal plant. Use a licensed professional waste disposal service to dispose of this material. Caution: this chemical is highly flammable with a very low flash point (23.5C). Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. All federal, state, and local environmental regulations must be observed.

tert-Butylisocyanate(1609-86-5)Related Product Information

• 4-Chlorophenyl isocyanate
• tert-Butanol
• 1,3-Bis(isocyanatomethyl)benzene
• ISOCYANIC ACID
• Butyl isocyanate
• tert-Butyl peroxyacetate
• METHYLIDYNETRI-P-PHENYLENE TRIISOCYANATE
• Chlorosulfonyl isocyanate
• CARBONIC ACID TERT-BUTYL PHTHALIMIDO ESTER
• TERT-BUTYL ISOTHIOCYANATE
• tert-Butanesulfinamide
• Phenyl isocyanate
• 3-ISOPROPENYL-ALPHA,ALPHA-DIMETHYLBENZYL ISOCYANATE
• TERT-OCTYL ISOCYANATE
• 1,3-BIS(2-ISOCYANATO-2-PROPYL)BENZENE
• 1-ADAMANTYL ISOCYANATE
• TERT-BUTYL ISOCYANIDE
• 4-Thien-2-yltetrahydro-2H-pyran-4-yl isocyanate