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Ethanone,1-(3-phenyl-5-isoxazolyl)-

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Name

Ethanone,1-(3-phenyl-5-isoxazolyl)-

EINECS N/A
CAS No. 2048-69-3 Density 1.153 g/cm3
PSA 43.10000 LogP 2.54420
Solubility N/A Melting Point 107-108,5 °C
Formula C11H9NO2 Boiling Point 373 °C at 760 mmHg
Molecular Weight 187.198 Flash Point 179.4 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2048-69-3 (1-(3-PHENYL-5-ISOXAZOLYL)-1-ETHANONE) Hazard Symbols IrritantXi
Synonyms

Ketone,methyl 3-phenyl-5-isoxazolyl (6CI,7CI,8CI);1-(3-Phenylisoxazol-5-yl)ethanone;3-Phenyl-5-acetylisoxazole;5-Acetyl-3-phenylisoxazole;

Article Data 11

Ethanone,1-(3-phenyl-5-isoxazolyl)- Specification

The Ethanone,1-(3-phenyl-5-isoxazolyl)-, with the CAS registry number 2048-69-3, is also known as 1-(3-Phenylisoxazol-5-yl)ethanone. This chemical's molecular formula is C11H9NO2 and molecular weight is 187.19. What's more, its IUPAC name is called 1-(3-Phenyl-1,2-oxazol-5-yl)ethanone.

Physical properties about Ethanone,1-(3-phenyl-5-isoxazolyl)- are: (1) ACD/LogP: 1.40; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.4; (4) ACD/LogD (pH 7.4): 1.4; (5) ACD/BCF (pH 5.5): 6.87; (6) ACD/BCF (pH 7.4): 6.87; (7) ACD/KOC (pH 5.5): 138.24; (8) ACD/KOC (pH 7.4): 138.24; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 43.1 Å2; (13) Index of Refraction: 1.544; (14) Molar Refractivity: 51.26 cm3; (15) Molar Volume: 162.2 cm3; (16) Surface Tension: 42.3 dyne/cm; (17) Density: 1.153 g/cm3; (18) Flash Point: 179.4 °C; (19) Enthalpy of Vaporization: 62.02 kJ/mol; (20) Boiling Point: 373 °C at 760 mmHg; (21) Vapour Pressure: 9.23E-06 mmHg at 25 °C; (22) Melting Point: 107-108.5 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c2onc(c1ccccc1)c2)C
(2) InChI: InChI=1/C11H9NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-7H,1H3
(3) InChIKey: SOHVRTPQGGXAQS-UHFFFAOYAF

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