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Coumarin 314T

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Name

Coumarin 314T

EINECS N/A
CAS No. 113869-06-0 Density 1.23g/cm3
PSA 59.75000 LogP 4.20370
Solubility N/A Melting Point 125-127 ºC
Formula C22H27NO4 Boiling Point 521.5 °C at 760 mmHg
Molecular Weight 369.46 Flash Point 269.2°C
Transport Information N/A Appearance N/A
Safety S26;S36/37/39;S45 Risk Codes R20/21/22;R36/37/38
Molecular Structure Molecular Structure of 113869-06-0 (Coumarin 314T) Hazard Symbols HarmfulXn
Synonyms

C 314T;COU314T;Coumarin 314T;Coumarin 504T;

 

Coumarin 314T 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.

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