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CAS No.: | 23530-42-9 |
---|---|
Name: | N-ISOPROPYL-2-NITROBENZENESULPHONAMIDE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C9H12N2O4S |
Molecular Weight: | 244.271 |
Synonyms: | N-Isopropyl-2-nitrobenzenesulfonamide; |
Density: | 1.318 g/cm3 |
Melting Point: | 118.5-119 °C |
Boiling Point: | 388.9 °C at 760 mmHg |
Flash Point: | 189 °C |
PSA: | 100.37000 |
LogP: | 3.27640 |
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The Benzenesulfonamide, N-(1-methylethyl)-2-nitro-, with the CAS registry number of 23530-42-9, is also known as N-Isopropyl-2-nitrobenzenesulfonamide. This chemical's molecular formula is C9H12N2O4S and molecular weight is 244.27. What's more, its systematic name is N-(1-Methylethyl)-2-nitrobenzenesulfonamide.
Physical properties about the Benzenesulfonamide, N-(1-methylethyl)-2-nitro- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.4; (6)ACD/BCF (pH 7.4): 15.4; (7)ACD/KOC (pH 5.5): 246.4; (8)ACD/KOC (pH 7.4): 246.33; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.58 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 59.12 cm3; (15)Molar Volume: 185.2 cm3; (16)Surface Tension: 47.6 dyne/cm; (17)Density: 1.318 g/cm3; (18)Flash Point: 189 °C; (19)Enthalpy of Vaporization: 63.81 kJ/mol; (20)Boiling Point: 388.9 °C at 760 mmHg; (21)Vapour Pressure: 2.97E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(NC(C)C)c1ccccc1[N+]([O-])=O
(2) InChI: InChI=1/C9H12N2O4S/c1-7(2)10-16(14,15)9-6-4-3-5-8(9)11(12)13/h3-7,10H,1-2H3
(3) InChIKey: AGNODYCWEZDMHI-UHFFFAOYAU7