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CAS No.: | 62266-82-4 |
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Name: | 6-BROMO-2-BENZOTHIAZOLINONE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C7H4BrNOS |
Molecular Weight: | 230.085 |
Synonyms: | 2-Benzothiazolol,6-bromo- (5CI);6-Bromo-1,3-benzothiazol-2(3H)-one;6-Bromo-2-benzothiazolinone;6-Bromo-2-hydroxybenzothiazole;6-Bromo-3H-benzothiazol-2-one; |
Density: | 1.815 g/cm3 |
Melting Point: | 229-233 °C(lit.) |
Flash Point: | > 200oC (> 392.00 °F) |
Appearance: | white to off-white crystalline powder |
Safety: | 24/25 |
PSA: | 61.10000 |
LogP: | 2.35210 |
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The CAS register number of 6-Bromo-2-benzothiazolinone is 62266-82-4. It also can be called as 2(3H)-Benzothiazolone,6-bromo- and the IUPAC name about this chemical is 6-bromo-3H-1,3-benzothiazol-2-one. It belongs to the following product categories, such as Thiazolines/ThiazolidinesHeterocyclic Building Blocks, Building Blocks, Halogenated Heterocycles, Heterocyclic Building Blocks, Thiazolines/Thiazolidines and so on. When you are using it, please avoid contact with skin and eyes.
Physical properties about 6-Bromo-2-benzothiazolinone are: (1)ACD/LogP: 2.53; (2)ACD/LogD (pH 5.5): 2.53; (3)ACD/LogD (pH 7.4): 2.53; (4)ACD/BCF (pH 5.5): 49.44; (5)ACD/BCF (pH 7.4): 49.06; (6)ACD/KOC (pH 5.5): 567.82; (7)ACD/KOC (pH 7.4): 563.47; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 45.61Å2; (11)Index of Refraction: 1.691; (12)Molar Refractivity: 48.53 cm3; (13)Molar Volume: 126.7 cm3; (14)Polarizability: 19.24x10-24cm3; (15)Surface Tension: 57.7 dyne/cm.
Preparation: this chemical can be prepared by 3H-benzothiazol-2-one. This reaction will need reagent Br2 and solvent CHCl3. The reaction time is 3 hour(s) with reaction temperature of 27 °C. The yield is about 97%.
Uses of 6-Bromo-2-benzothiazolinone: it can be used to produce 2-(6-bromo-2-oxo-benzothiazol-3-yl)-propionitrile with 2-chloro-propionitrile at temperature of 85 °C. This reaction will need reagent K2CO3 and solvent dimethylformamide with reaction time of 24 hours. The yield is about 86%.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc2ccc1c(SC(=O)N1)c2
(2)InChI: InChI=1/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(3)InChIKey: HECJMTPEVWQFCY-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
(5)Std. InChIKey: HECJMTPEVWQFCY-UHFFFAOYSA-N