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| CAS No.: | 181124-40-3 |
|---|---|
| Name: | 1,3-Benzothiazole-6-sulfonyl chloride |
| Article Data: | 15 |
| Molecular Structure: | |
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|
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| Formula: | C7H4ClNO2S2 |
| Molecular Weight: | 233.699 |
| Synonyms: | BENZOTHIAZOLE-6-SULPHONYL CHLORIDE;BUTTPARK 121\04-40;1,3-BENZOTHIAZOLE-6-SULFONYL CHLORIDE;1,3-Benzothiazole-6-sulphonyl chloride;6-Benzothiazolesulfonyl chloride;1,3-Benzothiazole-6-sulfonyl chloride, 90+%;1,3-Benzothiazole-6-sulphonyl chloride 95%;benzo[d]thiazole-6-sulfonyl chloride |
| Density: | 1.635 g/cm3 |
| Melting Point: | 110-115 °C |
| Boiling Point: | 376.977 °C at 760 mmHg |
| Flash Point: | 181.79 °C |
| Appearance: | Off-white to yellow solid |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 20/21/22-29-34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 83.65000 |
| LogP: | 3.30460 |
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Specification
The 1,3-Benzothiazole-6-sulfonyl chloride, with the CAS registry number 181124-40-3, is also known as 6-Benzothiazolesulfonyl chloride. This chemical's molecular formula is C7H4ClNO2S2 and molecular weight is 233.7. What's more, both its IUPAC name and systematic name are the same which is called 1,3-Benzothiazole-6-sulfonyl chloride. It belongs to the product categories of Thiazole; Heterocycles and Sulfonyl Chlorides. And it is off-white to yellow solid.
Physical properties about this chemical are: (1) ACD/LogP: 1.78; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.78; (4) ACD/LogD (pH 7.4): 1.78; (5) ACD/BCF (pH 5.5): 13.24; (6) ACD/BCF (pH 7.4): 13.24; (7) ACD/KOC (pH 5.5): 221.18; (8) ACD/KOC (pH 7.4): 221.18; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 83.65 Å2; (13) Index of Refraction: 1.678; (14) Molar Refractivity: 53.89 cm3; (15) Molar Volume: 142.9 cm3; (16) Surface Tension: 66.1 dyne/cm; (17) Density: 1.635 g/cm3; (18) Flash Point: 181.8 °C; (19) Enthalpy of Vaporization: 60.02 kJ/mol; (20) Boiling Point: 377 °C at 760 mmHg; (21) Vapour Pressure: 1.51E-05 mmHg at 25 °C; (22) Melting Point: 110-115 °C.
When you are dealing with this chemical, you should be very careful. The 1,3-Benzothiazole-6-sulfonyl chloride is harmful by inhalation, in contact with skin and if swallowed. And it may destroy living tissue on contact and cause burns. It will liberate toxic gas contacting with water, so keep it away from water. This chemical is irritating to respiratory system and skin, and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and if you feel unwell seek medical advice. This chemical is more possible risk of impaired fertility causing harm to the unborn child and can cause damage to health at low levels.
You can still convert the following datas into molecular structure:
(1) SMILES: ClS(=O)(=O)c1ccc2ncsc2c1
(2) InChI: InChI=1/C7H4ClNO2S2/c8-13(10,11)5-1-2-6-7(3-5)12-4-9-6/h1-4H
(3) InChIKey: XQOLJTWXFUSVOR-UHFFFAOYAH