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Name |
2-Mercapto-6-methoxybenzothiazole |
EINECS | N/A |
CAS No. | 2182-73-2 | Density | 1.44g/cm3 |
PSA | 89.16000 | LogP | 2.59360 |
Solubility | N/A | Melting Point |
205 °C |
Formula | C8H7NOS2 | Boiling Point | 348.9 °C at 760 mmHg |
Molecular Weight | 197.282 | Flash Point | 164.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2(3H)-Benzothiazolethione,6-methoxy-(9CI); |
Article Data | 15 |
The 2-Mercapto-6-methoxybenzothiazole, with CAS registry number 2182-73-2, belongs to the following product category: Benzothiazole. It has the systematic name of 6-methoxy-1,3-benzothiazole-2(3H)-thione. Besides this, it is also called 2(3H)-Benzothiazolethione,6-methoxy-(9CI). And the chemical formula of this chemical is C8H7NOS2.
Physical properties of 2-Mercapto-6-methoxybenzothiazole: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.51; (6)ACD/BCF (pH 7.4): 32.3; (7)ACD/KOC (pH 5.5): 420.67; (8)ACD/KOC (pH 7.4): 417.92; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.86 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 54.47 cm3; (15)Molar Volume: 136.6 cm3; (16)Polarizability: 21.59×10-24cm3; (17)Surface Tension: 72.1 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 164.8 °C; (20)Enthalpy of Vaporization: 59.34 kJ/mol; (21)Boiling Point: 348.9 °C at 760 mmHg; (22)Vapour Pressure: 4.86E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C2Sc1cc(OC)ccc1N2
(2)InChI: InChI=1/C8H7NOS2/c1-10-5-2-3-6-7(4-5)12-8(11)9-6/h2-4H,1H3,(H,9,11)
(3)InChIKey: WBKYNVBTKLKJBG-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H7NOS2/c1-10-5-2-3-6-7(4-5)12-8(11)9-6/h2-4H,1H3,(H,9,11)
(5)Std. InChIKey: WBKYNVBTKLKJBG-UHFFFAOYSA-N