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CAS No.: | 91348-45-7 |
---|---|
Name: | Ethyl 3-bromoindole-2-carboxylate |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C11H10BrNO2 |
Molecular Weight: | 268.11 |
Synonyms: | Indole-2-carboxylicacid, 3-bromo-, ethyl ester (6CI,7CI);3-Bromo-1H-indole-2-carboxylic acidethyl ester;3-Bromo-2-carbethoxyindole;Ethyl 3-Bromo-1H-indole-2-carboxylate; |
EINECS: | 200-589-5 |
Density: | 1.554 g/cm3 |
Melting Point: | 149-151 °C |
Boiling Point: | 387.9 °C at 760 mmHg |
Flash Point: | 188.4 °C |
Hazard Symbols: | Xi |
PSA: | 42.09000 |
LogP: | 3.10710 |
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The IUPAC name of Ethyl 3-bromoindole-2-carboxylate is ethyl 3-bromo-1H-indole-2-carboxylate. With the CAS registry number 91348-45-7, it is also named as 3-Bromoindole-2-carboxylic acid ethyl ester. The product's categories are Indole / Indoline / Oxindole; Indoline & Oxindole. In addition, its molecular formula is C11H10BrNO2 and its molecular weight is 268.11.
The other characteristics of Ethyl 3-bromoindole-2-carboxylate can be summarized as: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 247.11; (6)ACD/BCF (pH 7.4): 247.11; (7)ACD/KOC (pH 5.5): 1796.54; (8)ACD/KOC (pH 7.4): 1796.54; (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: 188.4 °C; (20)Melting Point: 149-151 °C; (21)Enthalpy of Vaporization: 63.71 kJ/mol; (22)Boiling Point: 387.9 °C at 760 mmHg; (23)Vapour Pressure: 3.18E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc2c1ccccc1nc2C(=O)OCC
(2)InChI: InChI=1/C11H10BrNO2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3
(3)InChIKey: DRJWEOYWZOGNQU-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3
(5)Std. InChIKey: DRJWEOYWZOGNQU-UHFFFAOYSA-N