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Cas Database |
| Name |
Diethyl cromoglycate |
EINECS | N/A |
| CAS No. | 16150-45-1 | Density | 1.409 g/cm3 |
| PSA | 151.71000 | LogP | 3.07150 |
| Solubility | N/A | Melting Point |
180-182 °C(Solv: ethanol (64-17-5); benzene (71-43-2)) |
| Formula | C27H24O11 | Boiling Point | 715.175 °C at 760 mmHg |
| Molecular Weight | 524.481 | Flash Point | 239.049 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4H-1-Benzopyran-2-carboxylicacid, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, diethyl ester(9CI);4H-1-Benzopyran-2-carboxylic acid,5,5'-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-, diethyl ester (8CI);Cromoglycicacid diethyl ester;Cromophene;Diethyl cromoglycate;diethyl chromoglycate; |
Article Data | 6 |
Diethyl cromoglycate Specification
The cas register number of Diethyl cromoglycate is 16150-45-1. It also can be called as 4H-1-Benzopyran-2-carboxylic, 5,5'-((2-hydroxytrimethylene)dioxy)bis(4-oxo-, diethyl ester and the Systematic name about this chemical is ethyl 5-[3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.
Physical properties about Diethyl cromoglycate are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 2 ; (3)#H bond acceptors: 11; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 13; (6)Polar Surface Area: 132.89Å2; (7)Index of Refraction: 1.604; (8)Molar Refractivity: 128.12 cm3; (9)Molar Volume: 372.2 cm3; (10)Surface Tension: 60.4 dyne/cm; (11)Density: 1.408 g/cm3; (12)Flash Point: 239 °C; (13)Enthalpy of Vaporization: 109.75 kJ/mol; (14)Boiling Point: 715.2 °C at 760 mmHg; (15)Vapour Pressure: 1.82E-21 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCC)C=4Oc3cccc(OCC(O)COc2cccc1O/C(=C\C(=O)c12)C(=O)OCC)c3C(=O)C=4
2.InChI: InChI=1/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3
3.InChIKey: KRBBSLDXYDBFEC-UHFFFAOYAC
4.Std. InChI: InChI=1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3.
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 3gm/kg (3000mg/kg) | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 60, 1990. |
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