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| CAS No.: | 7170-77-6 |
|---|---|
| Name: | 2-AMINO-6-THIOCYANOBENZOTHIAZOLE |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C8H5N3S2 |
| Molecular Weight: | 207.28 |
| Synonyms: | 2-Amino-6-thiocyanato-1,3-benzothiazole;2-Amino-6-thiocyanatobenzothiazole;NSC 327380; |
| EINECS: | 230-524-7 |
| Density: | 1.53g/cm3 |
| Melting Point: | 194-197 °C(lit.) |
| Boiling Point: | 435.9 °C at 760 mmHg |
| Flash Point: | 217.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 116.24000 |
| LogP: | 3.03288 |
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- Total:36 Page 1 of 1 1
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Specification
The 2-Amino-6-benzothiazolyl thiocyanate with the CAS number 7170-77-6 is also called Thiocyanic acid,2-amino-6-benzothiazolyl ester. The systematic name is 2-amino-1,3-benzothiazol-6-yl thiocyanate. Its molecular formula is C8H5N3S2. The EINECS registry number is 230-524-7. This chemical belongs to the following product categories: (1)Intermediates of Dyes and Pigments; (2)Benzothiazole; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Thiazoles.
The properties of the 2-Amino-6-benzothiazolyl thiocyanate are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 28.2; (6)ACD/BCF (pH 7.4): 28.33; (7)ACD/KOC (pH 5.5): 379.4; (8)ACD/KOC (pH 7.4): 381.21; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 93.46 Å2; (13)Index of Refraction: 1.778; (14)Molar Refractivity: 56.45 cm3; (15)Molar Volume: 134.7 cm3; (16)Polarizability: 22.37×10-24cm3; (17)Surface Tension: 93.3 dyne/cm; (18)Enthalpy of Vaporization: 69.22 kJ/mol; (19)Vapour Pressure: 8.47×10-8 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CSc1ccc2nc(sc2c1)N
(2)InChI: InChI=1/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
(3)InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYAT