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CAS No.: | 103858-53-3 |
---|---|
Name: | Ethyl 6-bromoindole-2-carboxylate |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C11H10BrNO2 |
Molecular Weight: | 268.11 |
Synonyms: | Indole-2-carboxylicacid, 6-bromo-, ethyl ester (6CI);6-Bromo-1H-indole-2-carboxylic acid ethylester;6-Bromoindole-2-carboxylic acid ethyl ester;Ethyl6-bromo-2-indolecarboxylate; |
Density: | 1.554 g/cm3 |
Melting Point: | 178-180 °C |
Boiling Point: | 394.7 °C at 760 mmHg |
Flash Point: | 192.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22 |
Safety: | 36/37 |
PSA: | 42.09000 |
LogP: | 3.10710 |
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The IUPAC name of Ethyl 6-bromoindole-2-carboxylate is ethyl 6-bromo-1H-indole-2-carboxylate. With the CAS registry number 103858-53-3, it is also named as 6-Bromoindole-2-carboxylic acid ethyl ester. The product's categories are Indole / indoline / oxindole; Indoles. In addition, its molecular formula is C11H10BrNO2 and its molecular weight is 268.11.
The other characteristics of Ethyl 6-bromoindole-2-carboxylate can be summarized as: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.87; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 517.14; (6)ACD/BCF (pH 7.4): 517.14; (7)ACD/KOC (pH 5.5): 3047.93; (8)ACD/KOC (pH 7.4): 3047.93; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 62.62 cm3; (15)Molar Volume: 172.4 cm3; (16)Polarizability: 24.82×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.554 g/cm3; (19)Flash Point: 192.5 °C; (20)Enthalpy of Vaporization: 64.47 kJ/mol; (21)Boiling Point: 394.7 °C at 760 mmHg; (22)Vapour Pressure: 1.94E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1ccc2c(c1)nc(c2)C(=O)OCC
(2)InChI: InChI=1/C11H10BrNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
(3)InChIKey: FVMZWWFKRMBNSZ-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
(5)Std. InChIKey: FVMZWWFKRMBNSZ-UHFFFAOYSA-N