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181696-73-1

Basic Information
CAS No.: 181696-73-1
Name: 5-METHYL-3,4-DIPHENYL-4,5-DIHYDROISOXAZOL-5-OL
Article Data: 9
Molecular Structure:
Molecular Structure of 181696-73-1 (5-METHYL-3,4-DIPHENYL-4,5-DIHYDROISOXAZOL-5-OL)
Formula: C16H15NO2
Molecular Weight: 253.301
Synonyms: 4,5-Dihydro-5-methyl-3,4-diphenyl-5-Isoxazolol;5-methyl-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-ol;
EINECS: 443-400-4
Density: 1.164 g/cm3
Boiling Point: 400.52 °C at 760 mmHg
Flash Point: 196.028 °C
PSA: 41.82000
LogP: 2.34880
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Specification

The 5-Isoxazolol,4,5-dihydro-5-methyl-3,4-diphenyl- with CAS registry number of 181696-73-1 belongs to the classes of Aromatics and Heterocycles. The IUPAC name is 5-methyl-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-ol. In addition, the formula is C16H15NO2 and the molecular weight is 253.2958. It is a kind of off-white solid. And it can be used to prepare valdecoxib.

Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 118; (6)ACD/BCF (pH 7.4): 118; (7)ACD/KOC (pH 5.5): 1058; (8)ACD/KOC (pH 7.4): 1058; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.82 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 74.278 cm3; (15)Molar Volume: 217.635 cm3; (16)Polarizability: 29.446 ×10-24cm3; (17)Surface Tension: 43.736 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 196.028 °C; (20)Enthalpy of Vaporization: 68.693 kJ/mol; (21)Boiling Point: 400.52 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N=1OC(O)(C(C=1c2ccccc2)c3ccccc3)C
(2)InChI: InChI=1/C16H15NO2/c1-16(18)14(12-8-4-2-5-9-12)15(17-19-16)13-10-6-3-7-11-13/h2-11,14,18H,1H3
(3)InChIKey: LOFHVOCXHGAVHL-UHFFFAOYAO