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101084-51-9

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Basic Information
CAS No.: 101084-51-9
Name: 6-Benzothiazolecarboxamide(6CI)
Molecular Structure:
Molecular Structure of 101084-51-9 (6-Benzothiazolecarboxamide(6CI))
Formula: C8H6N2OS
Molecular Weight: 178.214
Synonyms: 1, 3-Benzothiazole-6-carboxamide;
Density: 1.426 g/cm3
Melting Point: 245-246℃
Boiling Point: 424.185 °C at 760 mmHg
Flash Point: 210.34 °C
PSA: 85.21000
LogP: 2.27940
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Specification

The 6-Benzothiazolecarboxamide, with the CAS registry number of 101084-51-9, is also known as 6-Benzothiazolecarboxamide (6CI). It belongs to the product category of Benzothiazole. This chemical's molecular formula is C8H6N2OS and molecular weight is 178.214. What's more, its systematic name is called 1, 3-Benzothiazole-6-carboxamide.

Physical properties about 6-Benzothiazolecarboxamide are: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.473; (4)ACD/LogD (pH 7.4): 0.473; (5)ACD/BCF (pH 5.5): 1.347; (6)ACD/BCF (pH 7.4): 1.347; (7)ACD/KOC (pH 5.5): 43.079; (8)ACD/KOC (pH 7.4): 43.079; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 84.22 Å2; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 49.501 cm3; (15)Molar Volume: 124.953 cm3; (16)Surface Tension: 71.104 dyne/cm; (17)Density: 1.426 g/cm3; (18)Flash Point: 210.34 °C; (19)Enthalpy of Vaporization: 67.863 kJ/mol; (20)Boiling Point: 424.185 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(cc1C(=O)N)scn2
(2) InChI: InChI=1/C8H6N2OS/c9-8(11)5-1-2-6-7(3-5)12-4-10-6/h1-4H,(H2,9,11)
(3) InChIKey: IQFCJGFQUZORLM-UHFFFAOYAP