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CAS No.: | 3622-40-0 |
---|---|
Name: | 2-BROMO-4-CHLOROBENZOTHIAZOLE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C7H3BrClNS |
Molecular Weight: | 248.531 |
Synonyms: | 2-Bromo-4-chlorobenzothiazole;NSC 523841; |
EINECS: | 222-822-0 |
Density: | 1.849 g/cm3 |
Melting Point: | 107-108 °C |
Boiling Point: | 330.5 °C at 760mmHg |
Flash Point: | 153.7 °C |
PSA: | 41.13000 |
LogP: | 3.71220 |
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The Benzothiazole,2-bromo-4-chloro- is an organic compound with the molecular formula C7H3BrClNS. Its CAS registry number is 3622-40-0. The IUPAC name of this chemical is called 2-Bromo-4-chloro-1,3-benzothiazole. Its EINECS number is 222-822-0. What's more, the molecular weight of this chemical is 248.53.
Physical properties about Benzothiazole,2-bromo-4-chloro- are: (1)ACD/LogP: 4.17; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.17; (5)ACD/BCF (pH 5.5): 875.62; (6)ACD/BCF (pH 7.4): 875.62; (7)ACD/KOC (pH 5.5): 4443.35; (8)ACD/KOC (pH 7.4): 4443.35; (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: 1.721; (14)Molar Refractivity: 53.15 cm3; (15)Molar Volume: 134.3 cm3; (16)Polarizability: 21.07×10-24 cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.849 g/cm3; (19)Flash Point: 153.7 °C; (20)Enthalpy of Vaporization: 55.04 kJ/mol; (21)Boiling Point: 330.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000318 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2cccc1sc(Br)nc12
(2) InChI: InChI=1/C7H3BrClNS/c8-7-10-6-4(9)2-1-3-5(6)11-7/h1-3H
(3) InChIKey: OYBFKJFWVAZRMI-UHFFFAOYAE