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| CAS No.: | 7127-19-7 |
|---|---|
| Name: | 4,5-Dihydro-2-phenyloxazole |
| Article Data: | 71 |
| Molecular Structure: | |
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| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | 4,5-DIHYDRO-2-PHENYLOXAZOLE;(4,5-DIHYDRO-2-OXAZOLYL)BENZENE;2-PHENYL-2-OXAZOLINE;4,5-DIHYDRO-2-PHENYLOXAZOLE 98+%;2-Phenyl-4,5-dihydrooxazole;(4,5-Dihydro-2-oxazolyl)benzene 2-Phenyl(2-oxazoline);2-Phenyl-2-oxazoline 99% |
| Density: | 1.119 g/cm3 |
| Melting Point: | 12 °C(lit.) |
| Boiling Point: | 280.404 °C at 760 mmHg |
| Flash Point: | 89.634 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 21.59000 |
| LogP: | 0.89900 |
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Specification
The systematic name of 4,5-Dihydro-2-phenyloxazole is 2-phenyl-4,5-dihydro-1,3-oxazole. With the CAS registry number 7127-19-7, it is also named as oxazole, 4,5-dihydro-2-phenyl-. The product's categories are API Intermediates; Building Blocks; Heterocyclic Building Blocks; Oxazolines / Oxazolidines. It should be sealed in the container and stored in the dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.245; (4)ACD/LogD (pH 7.4): 1.306; (5)ACD/BCF (pH 5.5): 5.026; (6)ACD/BCF (pH 7.4): 5.784; (7)ACD/KOC (pH 5.5): 106.157; (8)ACD/KOC (pH 7.4): 122.173; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.59 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 43.365 cm3; (15)Molar Volume: 131.471 cm3; (16)Polarizability: 17.191×10-24 cm3; (17)Surface Tension: 40.257 dyne/cm; (18)Density: 1.119 g/cm3; (19)Flash Point: 89.634 °C; (20)Enthalpy of Vaporization: 49.828 kJ/mol; (21)Boiling Point: 280.404 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.
Preparation of 4,5-Dihydro-2-phenyloxazole: It can be obtained by benzaldehyde and 2-azido-ethanol. This reaction needs reagent BF3*OEt2 and solvent CH2Cl2 at ambient temperature. The reaction time is 1 hour. The yield is 78%.
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Uses of 4,5-Dihydro-2-phenyloxazole: It can react with thiocarbonyl dichloride to get benzoic acid 2-isothiocyanato-ethyl ester. This reaction needs reagent CaCO3 in water and solvent CH2Cl2 at ambient temperature. The reaction time is 4 hours. The yield is 50%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:c1ccc(cc1)C2=NCCO2
2. InChI:InChI=1/C9H9NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2
3. InChIKey:ZXTHWIZHGLNEPG-UHFFFAOYAQ