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79071-17-3

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Basic Information
CAS No.: 79071-17-3
Name: 2-CHLORO-6-ETHOXY-1,3-BENZOTHIAZOLE
Article Data: 5
Molecular Structure:
Molecular Structure of 79071-17-3 (2-CHLORO-6-ETHOXY-1,3-BENZOTHIAZOLE)
Formula: C9H8ClNOS
Molecular Weight: 213.688
Synonyms: 2-Chloro-6-ethoxy-1,3-benzothiazole;2-Chloro-6-ethoxybenzothiazole;NSC 503417;
Density: 1.346 g/cm3
Boiling Point: 307.2 °C at 760 mmHg
Flash Point: 139.6 °C
PSA: 50.36000
LogP: 3.34840
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Specification

The 2-Chloro-6-ethoxybenzothiazole with the CAS number 79071-17-3 is also called Benzothiazole,2-chloro-6-ethoxy-. Both the systematic name and IUPAC name are 2-chloro-6-ethoxy-1,3-benzothiazole. Its molecular formula is C9H8ClNOS. The product category is Benzothiazole.

The properties of the 2-Chloro-6-ethoxybenzothiazole are: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 50.36 Å2; (7)Index of Refraction: 1.634; (8)Molar Refractivity: 56.77 cm3; (9)Molar Volume: 158.7 cm3; (10)Polarizability: 22.5×10-24cm3; (11)Surface Tension: 49.3 dyne/cm; (12)Enthalpy of Vaporization: 52.6 kJ/mol; (13)Vapour Pressure: 0.00133 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc2ccc(OCC)cc2s1
(2)InChI: InChI=1/C9H8ClNOS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3
(3)InChIKey: OJRYLNVGOPEAEP-UHFFFAOYAA