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Name |
5(4H)-Oxazolone,4-(1-methylethyl)-2-phenyl- |
EINECS | N/A |
CAS No. | 5839-93-0 | Density | 1.15 g/cm3 |
PSA | 38.66000 | LogP | 1.45020 |
Solubility | N/A | Melting Point |
41-45 °C |
Formula | C12H13NO2 | Boiling Point | 281.9 °C at 760 mmHg |
Molecular Weight | 203.241 | Flash Point | 117.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Oxazolin-5-one,4-isopropyl-2-phenyl- (6CI,8CI);4-Isopropyl-2-phenyl-2-oxazolin-5-one;NSC364043;Valine, N-benzoyl-, azlactone; |
Article Data | 37 |
The 5(4H)-Oxazolone, 4-(1-methylethyl)-2-phenyl-, with the CAS registry number of 5839-93-0, is also known as 4-Isopropyl-2-phenyl-1, 3-oxazol-5(4H)-one. This chemical's molecular formula is C12H13NO2 and molecular weight is 203.24. What's more, its IUPAC name is 2-Phenyl-4-propan-2-yl-4H-1, 3-oxazol-5-one.
Physical properties about 5(4H)-Oxazolone, 4-(1-methylethyl)-2-phenyl- are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 38.66 Å2; (7)Index of Refraction: 1.571; (8)Molar Refractivity: 57.67 cm3; (9)Molar Volume: 175.4 cm3; (10)Surface Tension: 38.6 dyne/cm; (11)Density: 1.15 g/cm3; (12)Flash Point: 117.9 °C; (13)Enthalpy of Vaporization: 52.08 kJ/mol; (14)Boiling Point: 281.9 °C at 760 mmHg; (15)Vapour Pressure: 0.00346 mmHg at 25 °C.
Preparation: this chemical is prepared by N-Benzoyl-valine. This reaction needs reagents N-Methylmorpholine and Ethyl chloroformate. Meanwhile, it needs solvent CH2Cl2. The reaction time is 30 minutes with reaction temperature of 20 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce Benzoyl-isobutyryl-amine. The reaction needs reagent Potassium tert-butoxide and solvent Dimethylsulfoxide. The reaction time is 2 hours with reaction temperature of 0 °C. The yield is about 90 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1O\C(=N/C1C(C)C)c2ccccc2
(2) InChI: InChI=1/C12H13NO2/c1-8(2)10-12(14)15-11(13-10)9-6-4-3-5-7-9/h3-8,10H,1-2H3
(3) InChIKey: KSSKJTXJMKNHPG-UHFFFAOYAW