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Allyl isothiocyanate

Allyl isothiocyanate
Allyl isothiocyanate structure
CAS No.
57-06-7
Chemical Name:
Allyl isothiocyanate
Synonyms
AITK;Redskin;senfoel;Senf oel;carbospol;FEMA 2034;NCI-C50464;femano.2034;Allylsenfoel;Allylsenevol
CBNumber:
CB8853857
Molecular Formula:
C4H5NS
Formula Weight:
99.15
MOL File:
57-06-7.mol

Allyl isothiocyanate Properties

Melting point:
-80 °C
Boiling point:
151 °C
Density 
1.013 g/mL at 25 °C(lit.)
refractive index 
n20/D 1.529(lit.)
FEMA 
2034 | ALLYL ISOTHIOCYANATE
Flash point:
115 °F
storage temp. 
2-8°C
form 
Fine Crystalline Powder
color 
White
Water Solubility 
2 g/L (20 ºC)
Sensitive 
Moisture Sensitive
JECFA Number
1560
Merck 
14,295
BRN 
773748
Stability:
Stable. Combustible. Incompatible with oxidizing agents, acids, water, alcohols, strong bases, amines. Darkens on aging.
CAS DataBase Reference
57-06-7(CAS DataBase Reference)
NIST Chemistry Reference
Allyl isothiocyanate(57-06-7)
EPA Substance Registry System
1-Propene, 3-isothiocyanato-(57-06-7)
SAFETY
  • Risk and Safety Statements
  • Hazard and Precautionary Statements (GHS)
  • NFPA
Hazard Codes  T,N
Risk Statements  10-24/25-36/37/38-42/43-50/53-43-23/24/25-34-25
Safety Statements  26-36/37-45-60-61-36/37/39-28B-24-16-23-7/8
RIDADR  UN 1545 6.1/PG 2
WGK Germany  3
RTECS  NX8225000
8-9-13-19
TSCA  Yes
HazardClass  6.1
PackingGroup  II
HS Code  29309070
Hazardous Substances Data 57-06-7(Hazardous Substances Data)
Toxicity LD50 orally in rats: 339 mg/kg (Jenner)
Symbol(GHS):
Signal word:
Hazard statements:
Code Hazard statements Hazard class Category Signal word Pictogram P-Codes
H226 Flammable liquid and vapour Flammable liquids Category 3 Warning
H301 Toxic if swalloed Acute toxicity,oral Category 3 Danger P264, P270, P301+P310, P321, P330,P405, P501
H310 Fatal in contact with skin Acute toxicity,dermal Category 1, 2 Danger P262, P264, P270, P280, P302+P350,P310, P322, P361, P363, P405, P501
H315 Causes skin irritation Skin corrosion/irritation Category 2 Warning P264, P280, P302+P352, P321,P332+P313, P362
H318 Causes serious eye damage Serious eye damage/eye irritation Category 1 Danger P280, P305+P351+P338, P310
H331 Toxic if inhaled Acute toxicity,inhalation Category 3 Danger P261, P271, P304+P340, P311, P321,P403+P233, P405, P501
H335 May cause respiratory irritation Specific target organ toxicity, single exposure;Respiratory tract irritation Category 3 Warning
H400 Very toxic to aquatic life Hazardous to the aquatic environment, acute hazard Category 1 Warning P273, P391, P501
H410 Very toxic to aquatic life with long lasting effects Hazardous to the aquatic environment, long-term hazard Category 1 Warning P273, P391, P501
Precautionary statements:
P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P273 Avoid release to the environment.
P280 Wear protective gloves/protective clothing/eye protection/face protection.
P309 IF exposed or if you feel unwell:
P310 Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

NFPA 704

Diamond Hazard Value Description
2
3 1
Health   3 Short exposure could cause serious temporary or moderate residual injury (e.g. liquid hydrogen, sulfuric acid, calcium hypochlorite, hexafluorosilicic acid)
Flammability   2 Must be moderately heated or exposed to relatively high ambient temperature before ignition can occur and multiple finely divided suspended solids that do not require heating before ignition can occur. Flash point between 37.8 and 93.3 °C (100 and 200 °F). (e.g. diesel fuel, sulfur)
Instability   1 Normally stable, but can become unstable at elevated temperatures and pressures (e.g. propene)
Special  

(NFPA, 2010)

Allyl isothiocyanate price

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Allyl isothiocyanate Chemical Properties,Uses,Production

Chemical Properties

colourless or light amber oily liquid

Chemical Properties

Allyl isothiocyanate is a highly flammable, colorless to pale yellow, oily liquid. Air contact may cause darkening. Pungent, irritating odor and acrid taste

Chemical Properties

Allyl Isothiocyanate is the main component of mustard oil (>95%). It is a colorless oil with a typical mustard odor and can be prepared by reacting allyl chloride with alkaline-earth or alkali rhodanides.

Uses

Allyl Isothiocyanate is a synthetic flavoring agent that is a moder- ately stable, colorless to pale yellow liquid of pungent and irritating odor. it should be stored in glass containers. it is used as an artificial oil of mustard and as an imitation horseradish flavor with applica- tion in condiments, meats, and pickles at 87 ppm. it is also termed mustard oil.

Uses

antiseptic, antiamebic

Uses

manufacture of flavors; war gas.

General Description

A colorless to pale-yellow oily liquid with an irritating odor. Flash point 135°F. Boiling point 300°F. Poisonous by ingestion and skin absorption. Emits toxic fumes when heated to high temperature. Insoluble in water and slightly denser than water. Hence sinks in water. Used to make other chemicals and as a fumigant.

Air & Water Reactions

Flammable. Insoluble in water.

Reactivity Profile

A routine preparation by interaction of allyl chloride and sodium thiocyanate in an autoclave at 5.5 bar exploded violently at the end of the reaction. Peroxides were not present or involved and no other cause could be found, but extensive decomposition occurred when allyl isothiocyanate was heated to 250°C. in glass ampoules [Ind. Eng. Chem. 1941:19 1408].

Hazard

Toxic via ingestion, inhalation, skin con- tact; fire risk. Questionable carcinogen.

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.

Contact allergens

Allyl isothiocyanate is generated by enzymatic hydrolysis of the glucoside sinigrin, present in Cruciferae- Brassicaceae, mainly the oil from black mustard seed (Brassica nigra Koch). It may induce irritant and sometimes allergic contact dermatitis, mimicking the “tulip finger” dermatitis.

Anticancer Research

This compound was tested on Ehrlich ascites tumor cells transplanted in Swissalbino mice using HEK293 cells as control. There was a significantly reduced ascitessecretion and tumor cell proliferation. Also the vascular endothelial growth factorexpression was inhibited. The apoptosis was induced in tumor cells, and cellcycle was arrested at G1 phase (Ichwan et al. 2014).

Safety Profile

Suspected carcinogen with experimental neoplastigenic and tumorigenic data. Poison by ingestion, skin contact, intravenous, subcutaneous, and intraperitoneal routes. Experimental teratogenic and reproductive effects. An eye irritant. An allergen. May cause contact dermatitis. Mutation data reported. A flammable liquid. Highly reactive. When heated to decomposition (above 250') or on contact with acid or acid fumes it emits highly toxic fumes of CN-, SO,, and NOx. To fight fire, use foam, CO2, dry chemical. See also ALLYL COMPOUNDS and ESTERS.

Potential Exposure

Used in fumigants, veterinary drugs, ointments and counter irritants, mustard plasters, and as a flavoring agent.

First aid

If this chemical gets into the eyes, remove any contact lenses at once and irrigate immediately for at least 15 minutes, occasionally lifting upper and lower lids. Seek medical attention immediately. If this chemical contacts the skin, remove contaminated clothing and wash immediately with soap and water. Seek medical attention immediately. If this chemical has been inhaled, remove from exposure, begin rescue breathing (using universal precautions, including resuscitation mask) if breathing has stopped and CPR if heart action has stopped. Transfer promptly to a medical facility. When this chemical has been swallowed, get medical attention. Give large quantities of water and induce vomiting. Do not make an unconscious person vomit. Medical observation is recommended for 24 to 48 hours after breathing overexposure, as pulmonary edema may be delayed. As first aid for pulmonary edema, a doctor or authorized paramedic may consider administering a drug or other inhalation therapy.

Shipping

UN1545 Allyl isothiocyanate, stabilized, Hazard class: 6.1; Labels: 6.1-Poison Inhalation Hazard, 3 flammable liquids.

Purification Methods

Fractionate the isothiocyanate using an efficient column, preferably in a vacuum. It is a yellow pungent, irritating and TOXIC (suspected CARCINOGEN) liquid. Store it in a sealed tube under N2. The N'-benzylthiourea derivative has m 94.5o (from aqueous EtOH) [Weller et al. J Am Chem Soc 74 1104 1952]. [Beilstein 4 IV 1081.]

Incompatibilities

Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, epoxides, alcohols, amines

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Raw materials

Preparation Products


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