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Basic Information
CAS No.: 7064-34-8
Name: 5-(3-Chlorophenyl)isoxazole
Molecular Structure:
Molecular Structure of 7064-34-8 (5-(3-Chlorophenyl)isoxazole)
Formula: C26H34N4O2S2
Molecular Weight: 179.606
Synonyms: 5-[(3-cyclopentyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile
Density: 1.29 g/cm3
Boiling Point: 509.9 °C at 760 mmHg
Flash Point: 262.2 °C
PSA: 26.03000
LogP: 2.99500
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Specification

The Isoxazole,5-(3-chlorophenyl)- has CAS registry number 7064-34-8. This chemical's molecular formula is C26H34N4O2S2 and molecular weight is 498.703760. What's more, its IUPAC name is 5-[(3-Cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Physical properties about the Isoxazole,5-(3-chlorophenyl)- are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 125.04 Å2; (7)Index of Refraction: 1.644; (8)Molar Refractivity: 139.74 cm3; (9)Molar Volume: 385.5 cm3; (10)Surface Tension: 63.7 dyne/cm; (11)Density: 1.29 g/cm3; (12)Flash Point: 262.2 °C; (13)Enthalpy of Vaporization: 78.05 kJ/mol; (14)Boiling Point: 509.9 °C at 760 mmHg; (15)Vapour Pressure: 1.63E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1SC(C(=O)N1C2CCCC2)=CC=4/C(=C(/C#N)C(=O)N(C=4N3CC(C)CC(C)C3)CCC)C
(2) InChI: InChI=1/C26H34N4O2S2/c1-5-10-29-23(28-14-16(2)11-17(3)15-28)20(18(4)21(13-27)24(29)31)12-22-25(32)30(26(33)34-22)19-8-6-7-9-19/h12,16-17,19H,5-11,14-15H2,1-4H3
(3) InChIKey: YTRYSRPUYVOWSL-UHFFFAOYAP