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| CAS No.: | 7693-77-8 |
|---|---|
| Name: | Resedine |
| Article Data: | 59 |
| Molecular Structure: | |
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| Formula: | C9H9NO2 |
| Molecular Weight: | 163.176 |
| Synonyms: | 5-Phenyl-1,3-oxazolidin-2-one;5-Phenyl-2-oxazolidinone;5-Phenyl-2-oxazolidone;Resedine; |
| Density: | 1.195 g/cm3 |
| Boiling Point: | 407 °C at 760 mmHg |
| Flash Point: | 200 °C |
| PSA: | 38.33000 |
| LogP: | 1.79630 |
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- Total:11 Page 1 of 1 1
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Specification
The Resedine with the CAS number 7693-77-8 is also called 2-Oxazolidinone,5-phenyl-. Both the systematic name and IUPAC name are 5-phenyl-1,3-oxazolidin-2-one. Its molecular formula is C9H9NO2. The product category is Heterocycles series. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Resedine are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.71; (6)ACD/BCF (pH 7.4): 6.71; (7)ACD/KOC (pH 5.5): 136.02; (8)ACD/KOC (pH 7.4): 136.01; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 43.36 cm3; (15)Molar Volume: 136.4 cm3; (16)Polarizability: 17.19×10-24cm3; (17)Surface Tension: 41.3 dyne/cm; (18)Enthalpy of Vaporization: 65.88 kJ/mol; (19)Vapour Pressure: 7.79×10-7 mmHg at 25°C.
Preparation: This chemical can be prepared by 5-phenyl-oxazolidine-2-thione. This reaction needs reagent 36percent hydrogen peroxide, sodium hydroxide and solvent H2O at Ambient temperature. The yield is 54%.
Uses: This chemical can react with benzoyl chloride to prepare 3-benzoyl-5-phenyl-oxazolidin-2-one. This reaction needs reagent pyridine. The yield is 75%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC(c1ccccc1)CN2
(2)InChI: InChI=1/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)
(3)InChIKey: ARILQDNHZGKJBK-UHFFFAOYAT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 316mg/kg (316mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00601, |