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6595-78-4

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Basic Information
CAS No.: 6595-78-4
Name: 5-(CHLOROMETHYL)-3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE
Molecular Structure:
Molecular Structure of 6595-78-4 (5-(CHLOROMETHYL)-3-(3-NITROPHENYL)-1,2,4-OXADIAZOLE)
Formula: C9H6ClN3O3
Molecular Weight: 239.618
Synonyms: 1,2,4-Oxadiazole,5-(chloromethyl)-3-(m-nitrophenyl)- (7CI,8CI);
Density: 1.465 g/cm3
Melting Point: 60 °C
Boiling Point: 399.9 °C at 760 mmHg
Flash Point: 195.6 °C
Hazard Symbols: CorrosiveC
PSA: 84.74000
LogP: 2.90680
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Specification

The 1, 2, 4-Oxadiazole, 5-(chloromethyl)-3-(3-nitrophenyl)-, with the CAS registry number 6595-78-4, is also known as 5-Chloromethyl-3-(3-nitro-phenyl)-[1, 2, 4]oxadiazole. It belongs to the product categories of Blocks; Oxazoles. This chemical's molecular formula is C9H6ClN3O3 and molecular weight is 239.62. What's more, its systematic name is 5-(Chloromethyl)-3-(3-nitrophenyl)-1, 2, 4-oxadiazole. In addition, this chemical may destroy living tissue.

Physical properties about 1, 2, 4-Oxadiazole, 5-(chloromethyl)-3-(3-nitrophenyl)- are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.9; (6)ACD/BCF (pH 7.4): 40.9; (7)ACD/KOC (pH 5.5): 495.77; (8)ACD/KOC (pH 7.4): 495.77; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 84.74 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 55.63 cm3; (15)Molar Volume: 163.4 cm3; (16)Polarizability: 22.05×10-24 cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.465 g/cm3; (19)Flash Point: 195.6 °C; (20)Enthalpy of Vaporization: 62.53 kJ/mol; (21)Boiling Point: 399.9 °C at 760 mmHg; (22)Vapour Pressure: 3.06E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cccc(c1)c2nc(on2)CCl
(2) InChI: InChI=1/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5H2
(3) InChIKey: QJMVUDOJNDEBTE-UHFFFAOYAZ