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CAS No.: | 17826-11-8 |
---|---|
Name: | ETHYL 2-(5-BROMO-1H-INDOL-3-YL)-2-OXOACETATE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C12H10BrNO3 |
Molecular Weight: | 296.12 |
Synonyms: | Indole-3-glyoxylicacid, 5-bromo-, ethyl ester (8CI);Ethyl 2-(5-bromo-1h-indol-3-yl)-2-oxoacetate;Ethyl (5-bromo-1H-indol-3-yl)oxoacetate; |
Density: | 1.591 g/cm3 |
Melting Point: | 248-249 °C |
Boiling Point: | 441 °C at 760 mmHg |
Flash Point: | 220.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 59.16000 |
LogP: | 2.67620 |
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The CAS register number of 1H-Indole-3-aceticacid, 5-bromo-a-oxo-, ethyl ester is 17826-11-8. It also can be called as Ethyl (5-bromo-1H-indol-3-yl)oxoacetate and the IUPAC name about this chemical is ethyl 2-(5-bromo-1H-indol-3-yl)-2-oxoacetate. The molecular formula about this chemical is C12H10BrNO3 and the molecular weight is 296.12. This chemical is irritant and it may cause inflammation to the skin or other mucous membranes.
Physical properties about 1H-Indole-3-aceticacid, 5-bromo-a-oxo-, ethyl ester are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.58; (4)ACD/BCF (pH 5.5): 54.01; (5)ACD/BCF (pH 7.4): 54.01; (6)ACD/KOC (pH 5.5): 604.96; (7)ACD/KOC (pH 7.4): 604.96; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 48.3 Å2; (12)Index of Refraction: 1.642; (13)Molar Refractivity: 67.28 cm3; (14)Molar Volume: 186 cm3; (15)Polarizability: 26.67x10-24cm3; (16)Surface Tension: 56.7 dyne/cm; (17)Density: 1.591 g/cm3; (18)Flash Point: 220.5 °C; (19)Enthalpy of Vaporization: 69.83 kJ/mol; (20)Boiling Point: 441 °C at 760 mmHg; (21)Vapour Pressure: 5.61E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(=O)c2c1cc(Br)ccc1nc2
(2)InChI: InChI=1/C12H10BrNO3/c1-2-17-12(16)11(15)9-6-14-10-4-3-7(13)5-8(9)10/h3-6,14H,2H2,1H3
(3)InChIKey: BUQBKBPIDKCCOZ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C12H10BrNO3/c1-2-17-12(16)11(15)9-6-14-10-4-3-7(13)5-8(9)10/h3-6,14H,2H2,1H3
(5)Std. InChIKey: BUQBKBPIDKCCOZ-UHFFFAOYSA-N