CAS No.1076-59-1,3-PHENYL-5-ISOXAZOLONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1076-59-1
Name:	3-PHENYL-5-ISOXAZOLONE
Article Data:	48

Formula:	C₉H₇NO₂
Molecular Weight:	161.16
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;
EINECS:	214-064-4
Density:	1.25 g/cm³
Melting Point:	155-158 °C(lit.)
Boiling Point:	248.1 °C at 760 mmHg
Flash Point:	117.8 °C
Appearance:	pale pink solid
Hazard Symbols:	T
Risk Codes:	23/24/25-36/37/38
Safety:	24/25-45-36/37/39-26
PSA:	38.66000
LogP:	0.77320

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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-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