3-NITROBENZENESULFONAMIDE

The 3-Nitrobenzenesulfonamide with cas registry number of 121-52-8 is a kind of light brown powder. Its EINECS registry number is 204-477-8. This chemical is also known as m-Nitrobenzenesulphonamide. Moreover, both its systematic name and IUPAC name are the same which is called 3-nitrobenzenesulfonamide. This chemical belongs to the following categories: blocks; Nitro Compounds; Organic Building Blocks; Sulfonamides/Sulfinamides; Sulfur Compounds.

The physical properties about this chemical are: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): 0.616; (5)ACD/BCF (pH 5.5): 1.742; (6)ACD/BCF (pH 7.4): 1.728; (7)ACD/KOC (pH 5.5): 51.78; (8)ACD/KOC (pH 7.4): 51.35; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 45.224 cm³; (14)Molar Volume: 130.223 cm³; (15)Surface Tension: 65.218 dyne/cm; (16)Density: 1.553 g/cm³; (17)Flash Point: 200.36 °C; (18)Enthalpy of Vaporization: 65.96 kJ/mol; (19)Boiling Point: 407.683 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Uses of 3-Nitrobenzenesulfonamide: it can react with diethoxymethyl-benzene to synthesize N-Benzyliden-3-nitrobenzolsulfonamid at temperature of 150-180 ℃ for 0.5 hour. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)S(=O)(=O)N)N(=O)=O;
(2)InChI: InChI=1/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12);
(3)InChIKey: TXTQURPQLVHJRE-UHFFFAOYAD