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| CAS No.: | 5242-49-9 |
|---|---|
| Name: | Fluorescent Brightener KS-N |
| Molecular Structure: | |
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| Formula: | C29H20N2O2 |
| Molecular Weight: | 428.49 |
| Synonyms: | Benzoxazole,5-methyl-2,2'-(vinylenedi-p-phenylene)bis- (7CI,8CI);2-[4-[4-(2-Benzoxazolyl)styryl]phenyl]-5-methylbenzoxazole;4-(2-Benzoxazolyl)-4'-(5-methyl-2-benzoxazolyl)stilbene;Hostalux KS;HostaluxKS-N;Hostalux KSN; |
| EINECS: | 226-044-2 |
| Density: | 1.261 g/cm3 |
| Melting Point: | 269-271oC |
| Boiling Point: | 578.9 °C at 760 mmHg |
| Flash Point: | 290.9 °C |
| Appearance: | Yellow powder |
| Hazard Symbols: |
 Xi
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| PSA: | 52.06000 |
| LogP: | 7.78180 |
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Specification
The Benzoxazole,2-[4-[2-[4-(2-benzoxazolyl)phenyl]ethenyl]phenyl]-5-methyl- with the CAS number 5242-49-9 is also called 2-[4-[4-(2-Benzoxazolyl)styryl]phenyl]-5-methylbenzoxazole. The systematic name is 2-(4-{(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-5-methyl-1,3-benzoxazole. Its molecular formula is C29H20N2O2. The EINECS registry number is 226-044-2. The product category is Stilbenes.
The properties of the Benzoxazole,2-[4-[2-[4-(2-benzoxazolyl)phenyl]ethenyl]phenyl]-5-methyl- are: (1)ACD/LogP: 8.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.88; (4)ACD/LogD (pH 7.4): 8.88; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1612490.38; (8)ACD/KOC (pH 7.4): 1612527.5; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.06Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 134.12 cm3; (15)Molar Volume: 339.7 cm3; (16)Polarizability: 53.17×10-24cm3; (17)Surface Tension: 56.1 dyne/cm; (18)Enthalpy of Vaporization: 83.42 kJ/mol; (19)Vapour Pressure: 8.56×10-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c6cc(ccc6oc1c5ccc(\C=C\c4ccc(c2nc3ccccc3o2)cc4)cc5)C
(2)InChI: InChI=1/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3/b8-7+
(3)InChIKey: SOTPOQQKAUOHRO-BQYQJAHWBZ