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16807-21-9

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Basic Information
CAS No.: 16807-21-9
Name: benzo[d]isothiazole-3-carboxamide
Molecular Structure:
Molecular Structure of 16807-21-9 (benzo[d]isothiazole-3-carboxamide)
Formula: C8H6N2OS
Molecular Weight: 178.214
Synonyms: Benzo[d]isothiazole-3-carboxamide;
Density: 1.426 g/cm3
Boiling Point: 312.7 °C at 760 mmHg
Flash Point: 142.9 °C
PSA: 84.22000
LogP: 2.09550
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Specification

This chemical is called 1,2-Benzisothiazole-3-carboxamide, and it's also named as Benzo[d]isothiazole-3-carboxamide. With the molecular formula of C8H6N2OS, its molecular weight is 178.211. The CAS registry number of this chemical is 16807-21-9.

Other characteristics of the 1,2-Benzisothiazole-3-carboxamide can be summarised as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.65; (6)ACD/BCF (pH 7.4): 3.65; (7)ACD/KOC (pH 5.5): 87.97; (8)ACD/KOC (pH 7.4): 87.98; (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: 1.722; (14)Molar Refractivity: 49.5 cm3; (15)Molar Volume: 124.9 cm3; (16)Polarizability: 19.62×10-24cm3; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 142.9 °C; (20)Enthalpy of Vaporization: 55.37 kJ/mol; (21)Boiling Point: 312.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00052 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: NC(=O)c2nsc1ccccc12
2.InChI: InChI=1/C8H6N2OS/c9-8(11)7-5-3-1-2-4-6(5)12-10-7/h1-4H,(H2,9,11)
3.InChIKey: BAKAGHXBJJLTDB-UHFFFAOYAP