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CAS No.: | 2942-06-5 |
---|---|
Name: | 6-Nitrobenzothiazole |
Article Data: | 33 |
Molecular Structure: | |
Formula: | C7H4N2O2S |
Molecular Weight: | 180.187 |
Synonyms: | NSC 170646;6-nitro-1,3-benzothiazole; |
EINECS: | 220-933-9 |
Density: | 1.525 g/cm3 |
Melting Point: | 175-178 °C(lit.) |
Boiling Point: | 333.7 °C at 760 mmHg |
Flash Point: | 155.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 86.95000 |
LogP: | 2.72770 |
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The Benzothiazole, 6-nitro- with the CAS number 2942-06-5 is also called 6-Nitrobenzothiazole. Both the systematic name and IUPAC name are 6-nitro-1,3-benzothiazole. Its molecular formula is C7H4N2O2S. The EINECS registry number is 220-933-9. This chemical belongs to the following product categories: (1)Benzothiazole; (2)Building Blocks; (3)Heterocyclic Building Blocks; (4)Thiazoles.
The properties of the Benzothiazole, 6-nitro- are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.37; (6)ACD/BCF (pH 7.4): 12.37; (7)ACD/KOC (pH 5.5): 210.66; (8)ACD/KOC (pH 7.4): 210.66; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 86.95 Å2; (13)Index of Refraction: 1.729; (14)Molar Refractivity: 47.11 cm3; (15)Molar Volume: 118 cm3; (16)Polarizability: 18.67×10-24cm3; (17)Surface Tension: 71.9 dyne/cm; (18)Enthalpy of Vaporization: 55.37 kJ/mol; (19)Vapour Pressure: 0.000261 mmHg at 25°C.
Preparation: This chemical can be prepared by benzothiazole. This reaction needs reagent HNO3+H2SO4.
Uses: This chemical can prepare benzothiazol-6-ylamine. This reaction needs reagent iron-powder and aqueous acetic acid.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc2ncsc2c1
(2)InChI: InChI=1/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
(3)InChIKey: QLUFBCVWKTWKBF-UHFFFAOYAS