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HomeProduct name listtert-Butylisocyanate

tert-Butylisocyanate

Synonym(s):2-isocyanato-2-methylpropane

  • CAS NO.:1609-86-5
  • Empirical Formula: C5H9NO
  • Molecular Weight: 99.13
  • MDL number: MFCD00002035
  • EINECS: 216-544-9
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-08-21 22:41:43
tert-Butylisocyanate Structural

What is tert-Butylisocyanate?

Chemical properties

Clear colorless liquid

Chemical properties

A clear, colorless, flammable liquid. Pungent odor.

The Uses of tert-Butylisocyanate

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.

Properties of tert-Butylisocyanate

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
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 for tert-Butylisocyanate

Signal word Danger
Pictogram(s)
ghs
Flame
Flammables
GHS02
ghs
Corrosion
Corrosives
GHS05
ghs
Skull and Crossbones
Acute Toxicity
GHS06
ghs
Health Hazard
GHS08
GHS Hazard Statements H225:Flammable liquids
H302:Acute toxicity,oral
H314:Skin corrosion/irritation
H317:Sensitisation, Skin
H330:Acute toxicity,inhalation
H334:Sensitisation, respiratory
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for tert-Butylisocyanate

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