CAS No.2942-06-5,6-Nitrobenzothiazole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2942-06-5
Name:	6-Nitrobenzothiazole
Article Data:	33

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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Specification

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