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2-(Thiocyanatomethylthio)benzothiazole

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Name

2-(Thiocyanatomethylthio)benzothiazole

EINECS 244-445-0
CAS No. 21564-17-0 Density 1.47 g/cm3
PSA 115.52000 LogP 3.56018
Solubility N/A Melting Point <-10 °C
Formula C9H6N2S3 Boiling Point 405.6 °C at 760 mmHg
Molecular Weight 238.358 Flash Point 199.1 °C
Transport Information N/A Appearance Brown-red liquid
Safety 28-36/37-38-45-60-61-36-26 Risk Codes 22-26-36/38-43-50/53-36/37/38
Molecular Structure Molecular Structure of 21564-17-0 (2-(Thiocyanatomethylthio)benzothiazole) Hazard Symbols VeryT+, DangerousN, HarmfulXn
Synonyms

2-(Thiocyanatomethylthio)benzo[d]thiazole;Thiocyanic acid,(2-benzothiazolylthio)methyl ester;2-[(Thiocyanatomethyl)thio]benzothiazole;(2-Benzothiazolylthio)methyl thiocyanate;2-Tiocianometiltiobenzotiazolo;AI3-29396-X;BRN 1213014;Benthiazole;(Benzothiazol-2-ylthio)methyl thiocyanate;TCMTB;1,3-Benzothiazol-2-ylsulfanylmethyl thiocyanate;

Article Data 14

2-(Thiocyanatomethylthio)benzothiazole Specification

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.

2-(Thiocyanatomethylthio)benzothiazole 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.

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