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CAS No.: | 35272-19-6 |
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Name: | 3-METHYL-5-NITROBENZOISOTHIAZOLE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C8H6N2O2S |
Molecular Weight: | 194.214 |
Synonyms: | 3-methyl-5-nitro-1,2-benzothiazole;1,2-benzisothiazole, 3-methyl-5-nitro-;5-nitro-3-methyl-1,2-benzisothiazole; |
Density: | 1.445 g/cm3 |
Boiling Point: | 260.6 °C at 760 mmHg |
Flash Point: | 111.4 °C |
PSA: | 86.95000 |
LogP: | 3.03610 |
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The 1,2-Benzisothiazole,3-methyl-5-nitro-, with the CAS registry number 35272-19-6, has the systematic name of 3-methyl-5-nitro-1,2-benzothiazole. It belong to the product category of Pharmacetical, and the molecular formula of the chemical is C8H6N2O2S.
The characteristics of 1,2-Benzisothiazole,3-methyl-5-nitro- are as followings: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 86.95 Å2; (7)Index of Refraction: 1.7; (8)Molar Refractivity: 51.94 cm3; (9)Molar Volume: 134.3 cm3; (10)Polarizability: 20.59×10-24cm3; (11)Surface Tension: 65 dyne/cm; (12)Density: 1.445 g/cm3; (13)Flash Point: 111.4 °C; (14)Enthalpy of Vaporization: 47.82 kJ/mol; (15)Boiling Point: 260.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0196 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2cc1c(snc1C)cc2
(2)InChI: InChI=1/C8H6N2O2S/c1-5-7-4-6(10(11)12)2-3-8(7)13-9-5/h2-4H,1H3
(3)InChIKey: UUOMNUMWKBVHNG-UHFFFAOYAM