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1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylicacid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester (55804-66-5)

Identification
Name:1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylicacid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester
Synonyms:C 314;Coumarin 314;Coumarin 504;NSC 338967;1,2,4,5,3h,6h,10h-tetrahydro-9-carbethoxy[1]benzopyrano(9,9a,1-gh)-quinolizin-10-one;1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester;10-oxo-2,3,5,6-tetrahydro-1h,4h,10h-11-oxa-3a-aza-benzo[de]anthracene-9-carboxylic acid ethyl ester;ethyl 6,7,9,10-tetrahydro-8h,11h-quinolizino[9,9a,1-gh]coumarin-3-carboxylate;ethyl 11-oxo-2,3,6,7-tetrahydro-1h,5h,11h-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate;ethyl 2,3,6,7-tetrahydro-11-oxo-1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylate;coumarin 314, dye content 99+%;coumarin 314, laser grade, pure, 99%;2,3,5,6-1h,4h-tetrahydro-9-carbethoxyquinolizino-[9,9a,1-gh]coumarin;exciton coumarin 504;coumarin 504, 2,3,5,6-1h,4h-tetrahydro-9-;carbethoxyquinolizino-[9,9a,1-gh]coumarin;11-oxo-2,3,6,7-tetrahydro-1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid ethyl ester;2,3,6,7-tetrahydro-11-oxo-1h,5h,11h-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid ethyl ester;coumarin 314,99%,pure,laser grade;8-hydroxy-1,1,7,7-tetramethyljulolidine;
CAS:55804-66-5
EINECS: 259-825-1
Molecular Formula: C18H19 N O4
Molecular Weight: 313.35
InChI: InChI=1/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3
Molecular Structure: (C18H19NO4) C 314;Coumarin 314;Coumarin 504;NSC 338967;1,2,4,5,3h,6h,10h-tetrahydro-9-carbethoxy[1]benzopyrano(9...
Properties
Melting Point: 140-144 ºC
Flash Point: 281.9°C
Boiling Point: 542.5°Cat760mmHg
Density:1.33g/cm3
Refractive index:1.63
Specification:

The Coumarin 314 with cas registry number of 55804-66-5, is also called Coumarin 504 ; NSC 338967 .

Physical properties of Coumarin 314 : (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 154.66; (6)ACD/BCF (pH 7.4): 266.91; (7)ACD/KOC (pH 5.5): 1097.15; (8)ACD/KOC (pH 7.4): 1893.41; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 83.44 cm3; (15)Molar Volume: 234.3 cm3; (16)Polarizability: 33.08×10-24cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Enthalpy of Vaporization: 82.07 kJ/mol; (19)Vapour Pressure: 7.83E-12 mmHg at 25°C .

When you are using this chemical, please be cautious about it as the following:
The Coumarin 314 irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
Besides this, Coumarin 314 is also harmful by inhalation and if swallowed.

You can still convert the following datas into molecular structure: (1)SMILES:O=C(OCC)C\1=C\c2c(OC/1=O)c4c3c(c2)CCCN3CCC4; (2)InChI:InChI=1/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3; (3)InChIKey:VMJKUPWQKZFFCX-UHFFFAOYAC; (4)Std. InChI:InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3; (5)Std. InChIKey:VMJKUPWQKZFFCX-UHFFFAOYSA-N.

Flash Point: 281.9°C
Safety Data
Hazard Symbols Xn: Harmful
 

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