Allyl isothiocyanate

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.

DOT Classification:  6.1; Label: Poison

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.