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Coumarin 334

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Coumarin 334

EINECS 259-826-7
CAS No. 55804-67-6 Density 1.33g/cm3
PSA 50.52000 LogP 2.75940
Solubility NEGLIGIBLE Melting Point 181-184 ºC
Formula C17H17NO3 Boiling Point 559.8°C at 760mmHg
Molecular Weight 283.327 Flash Point 292.4°C
Transport Information N/A Appearance orange crystalline powder
Safety 37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 55804-67-6 (Coumarin 334) Hazard Symbols HarmfulXn
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;

Article Data 10

Coumarin 334 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 %.

 

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

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