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| CAS No.: | 55804-67-6 |
|---|---|
| Name: | Coumarin 334 |
| Molecular Structure: | |
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| Formula: | C17H17NO3 |
| Molecular Weight: | 283.327 |
| Synonyms: | 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-1-benzopyrano[6,7,8-ij]quinolizin-11-one;C 334;CM 334;Coumarin 334;Coumarin 521;NSC 369287; |
| EINECS: | 259-826-7 |
| Density: | 1.33g/cm3 |
| Melting Point: | 181-184 ºC |
| Boiling Point: | 559.8°C at 760mmHg |
| Flash Point: | 292.4°C |
| Solubility: | NEGLIGIBLE |
| Appearance: | orange crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 37/39-26 |
| PSA: | 50.52000 |
| LogP: | 2.75940 |
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- Total:25 Page 1 of 1 1
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Specification
The cas register number of Coumarin 334 is 55804-67-6. It also can be called as 1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizin-11-one, 10-acetyl-2,3,6,7-tetrahydro- and the Systematic name about this chemical is 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one.
Physical properties about Coumarin 334 are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 60.62; (6)ACD/BCF (pH 7.4): 104.62; (7)ACD/KOC (pH 5.5): 561.22; (8)ACD/KOC (pH 7.4): 968.52; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 77.07 cm3; (15)Molar Volume: 212 cm3; (16)Surface Tension: 59.7 dyne/cm; (17)Density: 1.33 g/cm3; (18)Flash Point: 292.4 °C; (19)Enthalpy of Vaporization: 84.22 kJ/mol; (20)Boiling Point: 559.8 °C at 760 mmHg; (21)Vapour Pressure: 1.46E-12 mmHg at 25°C.
Uses of Coumarin 334: It reacts with 1,3,3-Tris-dimethylamino-propen-(1) to get 9-(5-dimethylamino-penta-2,4-dienoyl)-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one. This reaction needs solvent benzene at temperature of 80 °C. The reaction time is 0.15 hour. The yield is 78 %.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. People must wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(C\1=C\c2c(OC/1=O)c4c3c(c2)CCCN3CCC4)
2.InChI: InChI=1/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
3.InChIKey: JBPCDMSEJVCNGV-UHFFFAOYAB
4.Std. InChI: InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3