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| CAS No.: | 113869-06-0 |
|---|---|
| Name: | Coumarin 314T |
| Molecular Structure: | |
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| Formula: | C22H27NO4 |
| Molecular Weight: | 369.46 |
| Synonyms: | C 314T;COU314T;Coumarin 314T;Coumarin 504T; |
| Density: | 1.23g/cm3 |
| Melting Point: | 125-127 ºC |
| Boiling Point: | 521.5 °C at 760 mmHg |
| Flash Point: | 269.2°C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | R20/21/22;R36/37/38 |
| Safety: | S26;S36/37/39;S45 |
| PSA: | 59.75000 |
| LogP: | 4.20370 |
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Specification
The cas register number of Coumarin 314T is 113869-06-0. It also can be called as 1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-11-oxo-, ethyl ester and the Systematic name about this chemical is ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate.
Physical properties about Coumarin 314T are: (1)ACD/LogP: 5.57 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 5.26 ; (4)ACD/LogD (pH 7.4): 5.56 ; (5)ACD/BCF (pH 5.5): 4937.39; (6)ACD/BCF (pH 7.4): 9882.02; (7)ACD/KOC (pH 5.5): 12536.04; (8)ACD/KOC (pH 7.4): 25090.45; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 101.98 cm3; (15)Molar Volume: 299.9 cm3; (16)Surface Tension: 51.3 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 269.2 °C; (19)Enthalpy of Vaporization: 79.48 kJ/mol; (20)Boiling Point: 521.5 °C at 760 mmHg; (21)Vapour Pressure: 5.63E-11 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. Harmful by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) People must wear suitable protective clothing, gloves and eye/face protection. If it 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(OCC)C\1=C\c2c(OC/1=O)c4c3c(c2)C(C)(C)CCN3CCC4(C)C
2.InChI: InChI=1/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3
3.InChIKey: VQQDHBUBOPTRBY-UHFFFAOYAM
4.Std. InChI: InChI=1S/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3.