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| CAS No.: | 87687-02-3 |
|---|---|
| Name: | RESORUFIN BENZYL ETHER |
| Molecular Structure: | |
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| Formula: | C19H13NO3 |
| Molecular Weight: | 303.317 |
| Synonyms: | 7-Benzyloxyphenoxazone;7-Benzyloxyresorufin; |
| Density: | 1.26 g/cm3 |
| Boiling Point: | 479.9 °C at 760 mmHg |
| Flash Point: | 217.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
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- Total:16 Page 1 of 1 1
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Specification
The Resorufin benzyl ether with the CAS number 87687-02-3 is also called 3H-Phenoxazin-3-one,7-(phenylmethoxy)-. The systematic name is 7-(benzyloxy)-3H-phenoxazin-3-one. Its molecular formula is C19H13NO3. This chemical should stored at 2-8°C.
The properties of the Resorufin benzyl ether are: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 145.38; (6)ACD/BCF (pH 7.4): 145.39; (7)ACD/KOC (pH 5.5): 1228.95; (8)ACD/KOC (pH 7.4): 1229; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.89 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 86.59 cm3; (15)Molar Volume: 239.3 cm3; (16)Polarizability: 34.33×10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Enthalpy of Vaporization: 74.42 kJ/mol; (19)Vapour Pressure: 2.28×10-9 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact 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/2/C=C\C1=N\c4c(O/C1=C\2)cc(OCc3ccccc3)cc4
(2)InChI: InChI=1/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2
(3)InChIKey: XNZRYTITWLGTJS-UHFFFAOYAS