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| CAS No.: | 2516-40-7 |
|---|---|
| Name: | 2-Bromo-1,3-benzothiazole |
| Article Data: | 1 |
| Molecular Structure: | |
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|
|
| Formula: | C7H4BrNS |
| Molecular Weight: | 214.085 |
| Synonyms: | 2-Bromobenzo[d]thiazole;2-Bromobenzothiazole; |
| EINECS: | 610-851-5 |
| Density: | 1.748 g/cm3 |
| Melting Point: | 40-42 ºC |
| Boiling Point: | 293.7 ºC at 760 mmHg |
| Flash Point: | 131.4 ºC |
| Solubility: | Slightly soluble in water. |
| Appearance: | white or red solid powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 41.13000 |
| LogP: | 3.05880 |
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Specification
The 2-Bromobenzothiazole, with the CAS registry number 2516-40-7, is also known as Benzothiazole, 2-bromo-. It belongs to the product categories of Benzothiazole; Halides; Thiazoles, Isothiazoles & Benzothiazoles; Thiazoles, Isothiazoles & Benzothiazoles. This chemical's molecular formula is C7H4BrNS and molecular weight is 214.08. What's more, both its IUPAC name and systematic name are the same which is called 2-Bromo-1,3-benzothiazole.
Physical properties about 2-Bromobenzothiazole are: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 309.07; (6)ACD/BCF (pH 7.4): 309.08; (7)ACD/KOC (pH 5.5): 2108.58; (8)ACD/KOC (pH 7.4): 2108.6; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.718; (14) Molar Refractivity: 48.26 cm3; (15)Molar Volume: 122.4 cm3; (16)Surface Tension: 58.7 dyne/cm; (17)Density: 1.748 g/cm3; (18)Flash Point: 131.4 °C; (19)Enthalpy of Vaporization: 51.19 kJ/mol; (20)Boiling Point: 293.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00298 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system and may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting 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: Brc1nc2ccccc2s1
(2) InChI: InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
(3) InChIKey: DRLMMVPCYXFPEP-UHFFFAOYSA-N