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| CAS No.: | 767-70-4 |
|---|---|
| Name: | Benzothiazole, 7-bromo- (7CI,8CI) |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C7H4BrNS |
| Molecular Weight: | 214.08236 |
| Synonyms: | 7-Bromobenzothiazole;7-bromo-1,3-benzothiazole;benzothiazole, 7-bromo-;7-Bromobenzothiazole; |
| Density: | 1.748 g/cm3 |
| Melting Point: | 82 °C |
| Boiling Point: | 291.493 °C at 760 mmHg |
| Flash Point: | 130.09 °C |
| PSA: | 41.13000 |
| LogP: | 3.05880 |
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- Total:32 Page 1 of 1 1
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Specification
The Benzothiazole, 7-bromo- (7CI,8CI), with the CAS registry number 767-70-4, has the systematic name of 7-bromo-1,3-benzothiazole. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C7H4BrNS.
The characteristics of Benzothiazole, 7-bromo- (7CI,8CI) are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 77; (6)ACD/BCF (pH 7.4): 77; (7)ACD/KOC (pH 5.5): 777; (8)ACD/KOC (pH 7.4): 777; (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: 48.261 cm3; (15)Molar Volume: 122.437 cm3; (16)Polarizability: 19.132×10-24cm3; (17)Surface Tension: 58.706 dyne/cm; (18)Density: 1.748 g/cm3; (19)Flash Point: 130.09 °C; (20)Enthalpy of Vaporization: 50.966 kJ/mol; (21)Boiling Point: 291.493 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cccc2ncsc12
(2)InChI: InChI=1/C7H4BrNS/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
(3)InChIKey: HIHGDDIOQDNKSV-UHFFFAOYAE