Name: 4-METHYL-3-NITROBENZENESULFONAMIDE
SKU: 6949-23-1

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Basic Information

Molecular Structure:
CAS No.:	6949-23-1
Name:	4-METHYL-3-NITROBENZENESULFONAMIDE
Article Data:	9

Formula:	C₇H₈N₂O₄S
Molecular Weight:	216.218
Synonyms:	p-Toluenesulfonamide,3-nitro- (7CI);4-Methyl-3-nitrobenzenesulfonamide;NSC 25155;NSC 64475;m-Nitro-p-toluenesulfonamide;
EINECS:	230-117-4
Density:	1.475 g/cm³
Melting Point:	144°C
Boiling Point:	399.7 °C at 760 mmHg
Flash Point:	195.5 °C
Appearance:	WHITE TO TAN SOLID, POWDER, CRYSTALS CRYSTALLINE POWDER AND/OR CHUNKS
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	114.36000
LogP:	2.85490

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Specification

The 4-Methyl-3-nitrobenzenesul fonamide, with the CAS registry number 6949-23-1, is also known as 4-(2-Nitro)toluene sulphonamide and 4-Methyl-3-nitrobenzenesulfonamide. It belongs to the product category of Pharmacetical. Its EINECS registry number is 230-117-4. This chemical's molecular formula is C₇H₈N₂O₄S and molecular weight is 216.21. What's more, both its IUPAC name and systematic name are the same which is called 4-Methyl-3-nitrobenzenesulfonamide.

Physical properties about 4-Methyl-3-nitrobenzenesul fonamide are: (1)ACD/LogP: 1.01; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 3.45; (6)ACD/BCF (pH 7.4): 3.43; (7)ACD/KOC (pH 5.5): 84.42; (8)ACD/KOC (pH 7.4): 83.89; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.58 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 49.84 cm³; (15)Molar Volume: 146.4 cm³; (16)Polarizability: 19.76×10^-24cm³; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 1.475 g/cm³; (19)Flash Point: 195.5 °C; (20)Enthalpy of Vaporization: 65.04 kJ/mol; (21)Boiling Point: 399.7 °C at 760 mmHg; (22)Vapour Pressure: 1.35E-06 mmHg at 25 °C; (23)Melting Point: 144 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. And in case of contacting 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-])c1cc(ccc1C)S(=O)(=O)N
(2) InChI: InChI=1/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
(3) InChIKey: HVCWTENLJRUJPU-UHFFFAOYAC