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129211-90-1

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Basic Information
CAS No.: 129211-90-1
Name: 6-chloro-3-methylisothiazolo[5,4-b]pyridine
Article Data: 2
Molecular Structure:
Molecular Structure of 129211-90-1 (6-chloro-3-methylisothiazolo[5,4-b]pyridine)
Formula: C7H5ClN2S
Molecular Weight: 184.649
Synonyms: 6-chloro-3-methylisothiazolo[5,4-b]pyridine
Density: 1.446g/cm3
Boiling Point: 213.69 °C at 760 mmHg
Flash Point: 83.037 °C
PSA: 54.02000
LogP: 2.65310
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Specification

The Isothiazolo[5,4-b]pyridine, 6-chloro-3-methyl-, with CAS registry number 129211-90-1, has the systematic name of 6-chloro-3-methyl[1,2]thiazolo[5,4-b]pyridine. Besides this, it is also called 6-chloro-3-methylisothiazolo[5,4-b]pyridine. And the chemical formula of this chemical is C7H5ClN2S.

Physical properties of Isothiazolo[5,4-b]pyridine, 6-chloro-3-methyl-: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 151; (8)ACD/KOC (pH 7.4): 151; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 48.382 cm3; (15)Molar Volume: 127.702 cm3; (16)Polarizability: 19.18×10-24cm3; (17)Surface Tension: 60.447 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 83.037 °C; (20)Enthalpy of Vaporization: 43.167 kJ/mol; (21)Boiling Point: 213.69 °C at 760 mmHg; (22)Vapour Pressure: 0.236 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c2ccc(nc2sn1)Cl
(2)InChI: InChI=1/C7H5ClN2S/c1-4-5-2-3-6(8)9-7(5)11-10-4/h2-3H,1H3
(3)InChIKey: WGZQUDXNMKLSPC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H5ClN2S/c1-4-5-2-3-6(8)9-7(5)11-10-4/h2-3H,1H3
(5)Std. InChIKey: WGZQUDXNMKLSPC-UHFFFAOYSA-N