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| CAS No.: | 63837-11-6 |
|---|---|
| Name: | 5-BROMO-2-METHYLBENZOTHIAZOLE |
| Molecular Structure: | |
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| Formula: | C8H6BrNS |
| Molecular Weight: | 228.112 |
| Synonyms: | 2-Methyl-5-bromobenzothiazole;5-Bromo-2-methyl-1,3-benzothiazole;5-Bromo-2-methylbenzo[d]thiazole;5-Bromo-2-methylbenzothiazole; |
| EINECS: | 264-510-7 |
| Density: | 1.644 g/cm3 |
| Melting Point: | 79°C |
| Boiling Point: | 299.1 °C at 760 mmHg |
| Flash Point: | 134.7 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 41.13000 |
| LogP: | 3.36720 |
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Specification
The 5-Bromo-2-methylbenzothiazole, its cas register number is 63837-11-6. It also can be called as Benzothiazole,5-bromo-2-methyl- and the IUPAC name about this chemical is 5-bromo-2-methyl-1,3-benzothiazole.
Physical properties about 5-Bromo-2-methylbenzothiazole are: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 3.18; (3)ACD/LogD (pH 7.4): 3.18; (4)ACD/BCF (pH 5.5): 153.09; (5)ACD/BCF (pH 7.4): 153.14; (6)ACD/KOC (pH 5.5): 1275.12; (7)ACD/KOC (pH 7.4): 1275.54; (8)#H bond acceptors: 1; (9)Polar Surface Area: 41.13Å2; (10)Index of Refraction: 1.691; (11)Molar Refractivity: 53.08 cm3; (12)Molar Volume: 138.7 cm3; (13)Polarizability: 21.04x10-24cm3; (14)Surface Tension: 54.3 dyne/cm; (15)Enthalpy of Vaporization: 51.75 kJ/mol; (16)Vapour Pressure: 0.00217 mmHg at 25°C
Preparation: this chemical can be prepared by 2,5-dibromothioacetanilide. This reaction will need reagent N-methylpyrrolidinone, NaH. The reaction time is 1.5 hour(s) with reaction temperature of 150 ℃. The yield is about 49 %.
Uses of 5-Bromo-2-methylbenzothiazole: it can be used react with tetramethylstannane to produce 2,5-dimethyl-benzothiazole at temperature of 70 ℃. It will need reagent PdCl2, K2CO3, air and solvent dimethylformamide, H2O with reaction time of 17 hours. The yield is about 70 %.
When you are using this chemical, you should be very cautious. Being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin. When you are contacting with it, wear suitable protective clothing, gloves and eye/face protection. And if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC2=C(S1)C=CC(=C2)Br
(2)InChI: InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
(3)InChIKey: OLQKNZNXLBILDD-UHFFFAOYSA-N