CAS No.341001-38-5,Methanone, [4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)- Suppliers,MSDS download

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Molecular Structure:
CAS No.:	341001-38-5
Name:	Methanone, [4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)-
Article Data:	3

Formula:	C₂₁H₁₉ClN₄O₄
Molecular Weight:	426.859
Synonyms:	Piperazine,1-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]- (9CI);
Density:	1.371 g/cm³
Boiling Point:	673.8 °C at 760 mmHg
Flash Point:	361.3 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	95.40000
LogP:	4.70010

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Specification

This chemical is called Methanone, [4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)-, and its systematic name is 1-(2-chloro-4-nitrophenyl)-4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperazine. With the molecular formula of C₂₁H₁₉ClN₄O₄, its molecular weight is 426.85. The CAS registry number of this chemical is 341001-38-5.

Other characteristics of the Methanone, [4-(2-chloro-4-nitrophenyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)- can be summarised as followings: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 95.4 Å²; (7)Index of Refraction: 1.631; (8)Molar Refractivity: 110.91 cm³; (9)Molar Volume: 311.1 cm³; (10)Polarizability: 43.97×10^-24cm³; (11)Surface Tension: 58.7 dyne/cm; (12)Density: 1.371 g/cm³; (13)Flash Point: 361.3 °C; (14)Enthalpy of Vaporization: 98.95 kJ/mol; (15)Boiling Point: 673.8 °C at 760 mmHg; (16)Vapour Pressure: 5.17E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4
2.InChI: InChI=1/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
3.InChIKey: OWXBJAPOSQSWAO-UHFFFAOYAB