Allyl-isothiocyanate: 0 Products found
Name
Allyl-isothiocyanate
EINECS
200-309-2
CAS No.
57-06-7
Density
0.91 g/cm3
Solubility
2 g/L (20 ºC)
Melting Point
-80 ºC
Formula
C4H5NS
Boiling Point
151.9 °C at 760 mmHg
Molecular Weight
99.16
Flash Point
36.3 °C
Transport Information
UN 1545
Appearance
colourless or light amber oily liquid
Safety
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, SOx, and NOx. To fight fire, use foam, CO2, dry chemical. See also ALLYL COMPOUNDS and ESTERS.
Risk Codes
R10;R23/24/25;R36/37/38;R43;R50/53   
Molecular Structure
Hazard Symbols
Synonyms
Isothiocyanicacid, allyl ester (6CI,8CI);2-Propenyl isothiocyanate;3-Isothiocyanato-1-propene;Allyl mustard oil;Allyl thioisocyanate;Allylsevenolum;Allyspol;Allyspol 75EC;Carbospol;NSC 5572;Oleum sinapis;Volatile mustard oil;Volatile oil of mustard;Wasaouro EXT;1-Propene,3-isothiocyanato-;

History

Formaldehyde was first reported by the Russian chemist Aleksandr Butlerov (1828-1886), but it was conclusively identified by August Wilhelm von Hofmann.

Consensus

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 36 (1985),p. 55.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; NTP Carcinogenesis Bioassay (gavage); No Evidence: mouse NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-234 ,1982. ; Clear Evidence: rat NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-234 ,1982. . Reported in EPA TSCA Inventory.

Standards

DOT Classification:  6.1; Label: Poison

Others

Allyl isothiocyanate(CAS NO.57-06-7), its Synonyms are 1-Propene, 3-isothiocyanato-; 2-Propenyl isothiocyanate; 3-Isothiocyanato-1-propene; Allyl isothiocyanate, non-perfume grade; Allyl mustard oil; Allyl sevenolum; Allyl thioisocyanate; Isothiocyanic acid allyl ester; Isothiocyansaeureallyleste; Mustard oil. Allyl isothiocyanate (AITC) is the organosulfur compound with the formula CH2CHCH2NCS. It is produced commercially by the reaction of allyl chloride and potassium thiocyanate and Allyl isothiocyanate serves the plant as a defense against herbivores.

Physical properties about Allyl isothiocyanate are: (1)ACD/LogP: 2.51; (2)ACD/LogD (pH 5.5): 2.51; (3)ACD/LogD (pH 7.4): 2.51; (4)ACD/BCF (pH 5.5): 47.58; (5)ACD/BCF (pH 7.4): 47.58; (6)ACD/KOC (pH 5.5): 552.46; (7)ACD/KOC (pH 7.4): 552.46; (8)#H bond acceptors:1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.484; (11)Molar Refractivity: 31.17 cm3; (12)Molar Volume: 108.806 cm3; (13)Polarizability: 12.357 10-24cm3; (14)Surface Tension: 27.7880001068115 dyne/cm; (15)Density: 0.911 g/cm3; (16)Flash Point: 36.261 °C; (17)Enthalpy of Vaporization: 37.275 kJ/mol; (18)Boiling Point: 151.936 °C at 760 mmHg; (19)Vapour Pressure: 4.57399988174438 mmHg at 25°C

Uses of Allyl isothiocyanate: Allyl isothiocyanate is used principally as a flavoring agent in foods. Synthetic allyl isothiocyanate is used as an insecticide, bacteriocide, and nematocide, and is used in certain cases for crop protection. It is also used for medicine.

When you are using Allyl isothiocyanate, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing and gloves;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. This material and/or its container must be disposed of as hazardous waste;
5. Avoid release to the environment. Refer to special instructions safety data sheet;
6. Wear suitable protective clothing, gloves and eye/face protection;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2;
(2)InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N;
(3)SmilesC(N=C=S)C=C;

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 308mg/kg (308mg/kg)   Aerospace Medical Research Laboratory Report. Vol. TR-73-83, Pg. 1973,
mouse LD50 subcutaneous 80mg/kg (80mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 505, 1955.
mouse LDLo intraperitoneal 4mg/kg (4mg/kg)   Toxicology and Applied Pharmacology. Vol. 23, Pg. 288, 1972.
rabbit LD50 skin 88mg/kg (88mg/kg)   Toxicology and Applied Pharmacology. Vol. 42, Pg. 417, 1977.
rabbit LDLo intravenous 12mg/kg (12mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Biochemical Journal. Vol. 4, Pg. 107, 1909.
rat LD50 oral 112mg/kg (112mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: OTHER CHANGES
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 219, Pg. 119, 1953.
rat LD50 subcutaneous 92mg/kg (92mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"

BEHAVIORAL: COMA
Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.
rat LDLo intraperitoneal 80mg/kg (80mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.