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CAS No.: | 26846-98-0 |
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Name: | 2-CHLORO-4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOLE |
Molecular Structure: | |
Formula: | C7H8ClNS |
Molecular Weight: | 173.666 |
Synonyms: | 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole; |
Density: | 1.326 g/cm3 |
Boiling Point: | 292.463 °C at 760 mmHg |
Flash Point: | 130.677 °C |
Hazard Symbols: | Xi |
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The Benzothiazole,2-chloro-4,5,6,7-tetrahydro-, with the CAS registry number 26846-98-0, has the systamtic name of 2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole. It is a kind of organics, and should be stored in the dry and cool enviroment. And the molecular formula of the chemical is C7H8ClNS.
The characteristics of Benzothiazole,2-chloro-4,5,6,7-tetrahydro- are as followings: (1)ACD/LogP: 2.62; (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): 64; (6)ACD/BCF (pH 7.4): 64; (7)ACD/KOC (pH 5.5): 679; (8)ACD/KOC (pH 7.4): 680; (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: 1.594; (14)Molar Refractivity: 44.41 cm3; (15)Molar Volume: 130.917 cm3; (16)Polarizability: 17.605×10-24cm3; (17)Surface Tension: 49.19 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 130.677 °C; (20)Enthalpy of Vaporization: 51.065 kJ/mol; (21)Boiling Point: 292.463 °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: Clc1nc2c(s1)CCCC2
(2)InChI: InChI=1/C7H8ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2
(3)InChIKey: LDJUCUDNAZQFIZ-UHFFFAOYAF