5-Isoxazolol,4,5-dihydro-5-methyl-3,4-diphenyl- supplier

Name
5-METHYL-3,4-DIPHENYL-4,5-DIHYDROISOXAZOL-5-OL
EINECS 443-400-4
CAS No. 181696-73-1
Article Data9
CAS DataBase
Density 1.164 g/cm³
Solubility
Melting Point
Formula C₁₆H₁₅NO₂
Boiling Point 400.52 °C at 760 mmHg
Molecular Weight 253.301
Flash Point 196.028 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4,5-Dihydro-5-methyl-3,4-diphenyl-5-Isoxazolol;5-methyl-3,4-diphenyl-4,5-dihydro-1,2-oxazol-5-ol;
PSA 41.82000
LogP 2.34880

5-Isoxazolol,4,5-dihydro-5-methyl-3,4-diphenyl- 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

Product Name

5-METHYL-3,4-DIPHENYL-4,5-DIHYDROISOXAZOL-5-OL

5-Isoxazolol,4,5-dihydro-5-methyl-3,4-diphenyl- Specification

Related Products

Hot Products