CAS No.1006-67-3,5-PHENYLISOXAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1006-67-3
Name:	5-PHENYLISOXAZOLE
Article Data:	35

Formula:	C₉H₇NO
Molecular Weight:	145.161
Synonyms:	5-Phenylisoxazole;NSC 195338;
Density:	1.11 g/cm³
Melting Point:	22°C(lit.)
Boiling Point:	279.6 °C at 760 mmHg
Flash Point:	127.4 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	26.03000
LogP:	2.34160

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Specification

The Isoxazole, 5-phenyl- is an organic compound with the formula C₉H₇NO. The IUPAC name of this chemical is 5-phenyl-1,2-oxazole. With the CAS registry number 1006-67-3, it is also named as 1-(Isoxazol-5-yl)benzene.

Physical properties about Isoxazole, 5-phenyl- are: (1)ACD/LogP: 2.44; (2)ACD/LogD (pH 5.5): 2.44; (3)ACD/LogD (pH 7.4): 2.44; (4)ACD/BCF (pH 5.5): 41.79; (5)ACD/BCF (pH 7.4): 41.79; (6)ACD/KOC (pH 5.5): 503.52; (7)ACD/KOC (pH 7.4): 503.52; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 26.03 Å²; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 41.23 cm³; (13)Molar Volume: 130.7 cm³; (14)Polarizability: 16.34×10^-24cm³; (15)Surface Tension: 39.9 dyne/cm; (16)Density: 1.11 g/cm³; (17)Flash Point: 127.4 °C; (18)Enthalpy of Vaporization: 49.75 kJ/mol; (19)Boiling Point: 279.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00675 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-dimethylamino-1-phenyl-propenone. This reaction will need reagent methanol, NH₂OH+HCl.

Uses of Isoxazole, 5-phenyl-: it can be used to produce 2-tert-butyl-5-phenyl-isoxazolium; perchlorate. It will need reagent HClO₄ and solvent CH₂Cl₂. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: n2oc(c1ccccc1)cc2
(2)InChI: InChI=1/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H
(3)InChIKey: BXQDLEHCXQQSCH-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H
(5)Std. InChIKey: BXQDLEHCXQQSCH-UHFFFAOYSA-N