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Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl-

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Name

Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl-

EINECS N/A
CAS No. 4029-41-8 Density 1.468 g/cm3
PSA 80.33000 LogP 4.54620
Solubility N/A Melting Point N/A
Formula C15H12ClN3O2S Boiling Point 495.5 °C at 760 mmHg
Molecular Weight 333.798 Flash Point 253.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4029-41-8 (N-(3-CHLORO-QUINOXALIN-2-YL)-4-METHYL-BENZENESULFONAMIDE) Hazard Symbols N/A
Synonyms

p-Toluenesulfonamide,N-(3-chloro-2-quinoxalinyl)- (7CI,8CI);N-(3-Chloro-quinoxalin-2-yl)-4-methyl-benzenesulfonamide;N-(3-chloro-2-quinoxalinyl)-4-methylbenzenesulfonamide;

Article Data 1

Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl- Specification

The Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl-, with the CAS registry number 4029-41-8, is also known as N-(3-chloro-2-quinoxalinyl)-4-methylbenzenesulfonamide. This chemical's molecular formula is C15H12ClN3O2S and molecular weight is 333.79. What's more, its systematic name is N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide.

Physical properties of Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl- are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 158.8; (6)ACD/BCF (pH 7.4): 7.83; (7)ACD/KOC (pH 5.5): 1155.5; (8)ACD/KOC (pH 7.4): 56.94; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.54 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 86.53 cm3; (15)Molar Volume: 227.3 cm3; (16)Polarizability: 34.3×10-24 cm3; (17)Surface Tension: 69.6 dyne/cm; (18)Density: 1.468 g/cm3; (19)Flash Point: 253.5 °C; (20)Enthalpy of Vaporization: 76.31 kJ/mol; (21)Boiling Point: 495.5 °C at 760 mmHg; (22)Vapour Pressure: 5.85E-10 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,3-dichloro-quinoxaline and toluene-4-sulfonamide by heating. This reaction will need reagent K2CO3 and solvent dimethylformamide with the reaction time of 1 hour. The yield is about 95%.

 Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl- can be prepared by 2,3-dichloro-quinoxaline and toluene-4-sulfonamide.

Uses of Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl-: it can be used to produce 1,4-diazabenzo[b]phenoxazine by heating. It will need solvent dimethylformamide with the reaction time of 15 min. The yield is about 87%.

  2-amino-phenol and Benzenesulfonamide,N-(3-chloro-2-quinoxalinyl)-4-methyl- can be used to produce 1,4-diazabenzo[b]phenoxazine.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=S(=O)(c1ccc(cc1)C)Nc2nc3ccccc3nc2Cl
(2)InChI: InChI=1/C15H12ClN3O2S/c1-10-6-8-11(9-7-10)22(20,21)19-15-14(16)17-12-4-2-3-5-13(12)18-15/h2-9H,1H3,(H,18,19)
(3)InChIKey: MDPCPLUKDJWCIZ-UHFFFAOYAU

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