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5(4H)-Isoxazolone,3-phenyl-

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Name

5(4H)-Isoxazolone,3-phenyl-

EINECS 214-064-4
CAS No. 1076-59-1 Density 1.25 g/cm3
PSA 38.66000 LogP 0.77320
Solubility N/A Melting Point 155-158 °C(lit.)
Formula C9H7NO2 Boiling Point 248.1 °C at 760 mmHg
Molecular Weight 161.16 Flash Point 117.8 °C
Transport Information N/A Appearance pale pink solid
Safety 24/25-45-36/37/39-26 Risk Codes 23/24/25-36/37/38
Molecular Structure Molecular Structure of 1076-59-1 (3-PHENYL-5-ISOXAZOLONE) Hazard Symbols ToxicT
Synonyms

2-Isoxazolin-5-one,3-phenyl- (6CI,7CI,8CI);3-Phenyl-2-isoxazolin-5-one;3-Phenyl-4,5-dihydroisoxazol-5-one;3-Phenyl-5(4H)-isoxazolone;3-Phenyl-5-isoxazolone;3-Phenyl-D2-5-isoxazolinone;4,5-Dihydro-3-phenyl-5-isoxazolone;NSC 33592;NSC54827;NSC 60969;

Article Data 48

5(4H)-Isoxazolone,3-phenyl- Specification

This chemical is called 5(4H)-Isoxazolone,3-phenyl-, and its systematic name is 3-Phenyl-1,2-oxazol-5(4H)-one. With the molecular formula of C9H7NO2, its molecular weight is 161.16. The CAS registry number of the chemical is 1076-59-1. Additionally, its product categories are Oxazole; Building Blocks; Heterocyclic Building Blocks; Isoxazoles. However, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of 5(4H)-Isoxazolone,3-phenyl- can be summarised as followings: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3.42; (6)ACD/BCF (pH 7.4): 3.42; (7)ACD/KOC (pH 5.5): 83.86; (8)ACD/KOC (pH 7.4): 83.86; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.66 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 44.21 cm3; (15)Molar Volume: 128.8 cm3; (16)Polarizability: 17.52×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 117.8 °C; (20)Enthalpy of Vaporization: 48.53 kJ/mol; (21)Boiling Point: 248.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0247 mmHg at 25°C.

Uses of this chemical: The 5(4H)-Isoxazolone,3-phenyl- could react with 5-[2-(4-Diethylamino-phenyl)-vinyl]-furan-2-carbaldehyde to obtain the 4-[5-[2-(4-Diethylamino-phenyl)-vinyl]-furan-2-ylmethylene]-3-phenyl-4H-isoxazol-5-one. This reaction needs the solvent of Pyridine. The yield is 79 %. In addition, this reaction should be taken for 1 hour at the ambient temperature. 

The 5(4H)-Isoxazolone,3-phenyl- could react with 5-[2-(4-Diethylamino-phenyl)-vinyl]-furan-2-carbaldehyde to obtain the 4-[5-[2-(4-Diethylamino-phenyl)-vinyl]-furan-2-ylmethylene]-3-phenyl-4H-isoxazol-5-oneThe 5(4H)-Isoxazolone,3-phenyl- could react with 5-[2-(4-Diethylamino-phenyl)-vinyl]-furan-2-carbaldehyde to obtain the 4-[5-[2-(4-Diethylamino-phenyl)-vinyl]-furan-2-ylmethylene]-3-phenyl-4H-isoxazol-5-one

When you are using this chemical, please be cautious about it as the following: This chemical is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. Avoid contacting with skin and eyes. Wear suitable protective clothing, gloves and eye/face protection when you use it. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
1.SMILES: O=C2O\N=C(\c1ccccc1)C2
2.InChI: InChI=1/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
3.InChIKey: IHKNLPPRTQQACK-UHFFFAOYAG
4.Std. InChI: InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
5.Std. InChIKey: IHKNLPPRTQQACK-UHFFFAOYSA-N

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