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Name |
PNU120596 |
EINECS | N/A |
CAS No. | 501925-31-1 | Density | 1.403 g/cm3 |
PSA | 85.62000 | LogP | 3.44360 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H14ClN3O4 | Boiling Point | 385 °C at 760 mmHg |
Molecular Weight | 311.72 | Flash Point | 186.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea;1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea;PNU 120596;NSC 216666; |
Article Data | 2 |
The Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-, with the CAS registry number 501925-31-1, is also known as 1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea. This chemical's molecular formula is C13H14ClN3O4 and molecular weight is 311.72. What's more, its systematic name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea.
Physical properties of Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)- are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 68.04 Å2; (7)Index of Refraction: 1.625; (8)Molar Refractivity: 78.54 cm3; (9)Molar Volume: 222.1 cm3; (10)Polarizability: 31.13×10-24cm3; (11)Surface Tension: 53.4 dyne/cm; (12)Density: 1.403 g/cm3; (13)Flash Point: 186.6 °C; (14)Enthalpy of Vaporization: 63.37 kJ/mol; (15)Boiling Point: 385 °C at 760 mmHg; (16)Vapour Pressure: 3.94E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1noc(c1)C)Nc2cc(Cl)c(OC)cc2OC
(2)Std. InChI: InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
(3)Std. InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N