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CAS No.: | 169674-34-4 |
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Name: | 5,6-DIFLUORO-2-INDOLE CARBOXYLIC ACID ETHER ESTER |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C11H9F2NO2 |
Molecular Weight: | 225.19 |
Synonyms: | 5,6-Difluoro-2-indolecarboxylic acid ether ester; |
Density: | 1.367 g/cm3 |
Boiling Point: | 351.2 °C at 760 mmHg |
Flash Point: | 166.2 °C |
PSA: | 42.09000 |
LogP: | 2.62280 |
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The 5,6-Difluoro-2-indolecarboxylic acid ether ester with the cas number 169674-34-4 is also called 1H-Indole-2-carboxylicacid, 5,6-difluoro-, ethyl ester. The systematic name is ethyl 5,6-difluoro-1H-indole-2-carboxylate. Its molecular formula is C11H9F2NO2. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 137.19; (6)ACD/BCF (pH 7.4): 137.19; (7)ACD/KOC (pH 5.5): 1178.96; (8)ACD/KOC (pH 7.4): 1178.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.09 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 54.92 cm3; (15)Molar Volume: 164.6 cm3; (16)Polarizability: 21.77×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Enthalpy of Vaporization: 59.59 kJ/mol; (19)Vapour Pressure: 4.18×10-5 mmHg at 25°C
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cc2cc(F)c(F)cc2n1
(2)InChI: InChI=1/C11H9F2NO2/c1-2-16-11(15)10-4-6-3-7(12)8(13)5-9(6)14-10/h3-5,14H,2H2,1H3
(3)InChIKey: OVSOYWROLOCQIS-UHFFFAOYAG