2-(Thiocyanatomethylthio)benzothiazole

The 2-(Thiocyanatomethylthio)benzothiazole with CAS registry number of 21564-17-0 is also known as (Benzothiazol-2-ylthio)methyl thiocyanate. The IUPAC name is 1,3-Benzothiazol-2-ylsulfanylmethyl thiocyanate. It belongs to product categories of Organics; Biocide; BenzothiazolesAlphabetic; Fungicides; Pesticides; TA - TE. Its EINECS registry number is 244-445-0. In addition, the formula is C₉H₆N₂S₃ and the molecular weight is 238.35. This chemical is a brown-red liquid and should be stored in ventilated, cool, dry place separated from raw materials or food. What's more, it is used as broad-spectrum seed protection agent.

Physical properties about 2-(Thiocyanatomethylthio)benzothiazole are: (1)ACD/LogP: 3.12; (2)ACD/LogD (pH 5.5): 3.12; (3)ACD/LogD (pH 7.4): 3.12; (4)ACD/BCF (pH 5.5): 138.42; (5)ACD/BCF (pH 7.4): 138.42; (6)ACD/KOC (pH 5.5): 1186.5; (7)ACD/KOC (pH 7.4): 1186.53; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.743; (11)Molar Refractivity: 65.47 cm³; (12)Molar Volume: 161.8 cm³; (13)Surface Tension: 79.4 dyne/cm; (14)Density: 1.47 g/cm³; (15)Flash Point: 199.1 °C; (16)Enthalpy of Vaporization: 65.72 kJ/mol; (17)Boiling Point: 405.6 °C at 760 mmHg; (18)Vapour Pressure: 8.65E-07 mmHg at 25 °C.

Preparation of 2-(Thiocyanatomethylthio)benzothiazole: it is prepared by reaction of ClCH₂SCN and C₇S₂NH₅.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system, skin and even may cause sensitisation by skin contact. It is very toxic by inhalation and harmful if swallowed. What's more, it is very toxic to aquatic organisms that may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing and gloves, and avoid release to the environment. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately. In case of accident or if you feel unwell seek medical advice immediately. Beside, wear suitable respiratory equipment for insufficient ventilation. After using it, this material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N
2. InChI: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
3. InChIKey: TUBQDCKAWGHZPF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
duck	LD50	oral	1310mg/kg (1310mg/kg)		Buckman Laboratories, Inc. Vol. TCMTB, Pg. 1981,
mouse	LD50	intraperitoneal	143mg/kg (143mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
mouse	LD50	oral	445mg/kg (445mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
mouse	LD50	subcutaneous	205mg/kg (205mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rabbit	LD50	skin	200mg/kg (200mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rabbit	LD50	skin	642mg/kg (642mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rabbit	LD50	skin	10gm/kg (10000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rabbit	LD50	skin	10gm/kg (10000mg/kg)		Buckman Laboratories, Inc. Vol. 14FEB1980,
rat	LC50	inhalation	> 170mg/m3 (170mg/m3)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rat	LD50	intraperitoneal	73mg/kg (73mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rat	LD50	oral	679mg/kg (679mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: TREMOR	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 207, 1992.
rat	LD50	oral	1590mg/kg (1590mg/kg)		Buckman Laboratories, Inc. Vol. TCMTB, Pg. 1981,
rat	LD50	oral	2gm/kg (2000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rat	LD50	oral	2538mg/kg (2538mg/kg)		Buckman Laboratories, Inc. Vol. 14FEB1980,
rat	LD50	skin	> 5gm/kg (5000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.
rat	LD50	subcutaneous	1300mg/kg (1300mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 12, Pg. 343, 1987.