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CAS No.: | 28620-12-4 |
---|---|
Name: | 6-Nitro-2-benzothiazolinone |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C7H4N2O3S |
Molecular Weight: | 196.186 |
Synonyms: | 2-Benzothiazolol,6-nitro- (6CI);2-Hydroxy-6-nitrobenzothiazole;6-Nitro-1,3-benzothiazol-2(3H)-one;6-Nitro-2-benzothiazolone;6-Nitrobenzothiazol-2(3H)-one; |
Density: | 1.603 g/cm3 |
Melting Point: | 246 °C |
Boiling Point: | 468.1 °C at 760 mmHg |
Flash Point: | 236.9 °C |
Appearance: | WHITE TO TAN POWDER |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 106.92000 |
LogP: | 2.02100 |
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The 2(3H)-Benzothiazolone,6-nitro-, with CAS registry number 28620-12-4, belongs to the following product categories: (1)Benzothiazole; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Thiazolines/Thiazolidines. It has the systematic name of 6-nitro-1,3-benzothiazol-2(3H)-one. And the chemical formula of this chemical is C7H4N2O3S.
Physical properties of 2(3H)-Benzothiazolone,6-nitro-: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 7.98; (6)ACD/BCF (pH 7.4): 7.67; (7)ACD/KOC (pH 5.5): 153.94; (8)ACD/KOC (pH 7.4): 147.91; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 91.43 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 47.38 cm3; (15)Molar Volume: 122.3 cm3; (16)Polarizability: 18.78×10-24cm3; (17)Surface Tension: 71 dyne/cm; (18)Density: 1.603 g/cm3; (19)Flash Point: 236.9 °C; (20)Enthalpy of Vaporization: 75.82 kJ/mol; (21)Boiling Point: 468.1 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by 3H-benzothiazol-2-one. This reaction will need reagent nitric acid. The reaction time is 2.5 hour(s) with reaction temperature of 50 - 60 ℃. The yield is about 77%.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc1c(SC(=O)N1)c2
(2)InChI: InChI=1/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
(3)InChIKey: QITPMSSAFSZYOP-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
(5)Std. InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N