Basic information
- Name:
2-(Thiocyanatomethylthio)benzothiazole
- CAS No.:
21564-17-0
- Molecular Structure:
- Formula:
- C9H6N2S3
- Molecular Weight:
- 238.35
- Deleted CAS:
- 56532-60-6,56996-45-3,6441-45-8,6441-45-8
- 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;
- EINECS:
- 244-445-0
- Density:
- 1.47 g/cm3
- Boiling Point:
- 405.6 °C at 760 mmHg
- Flash Point:
- 199.1 °C
- Appearance:
- Brown-red liquid
- Hazard Symbols:
T+, 
N, 
Xn- Risk Codes:
- 22-26-36/38-43-50/53-36/37/38
- Safety Description:
- 28-36/37-38-45-60-61-36-26 Details
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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.
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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. |
