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| CAS No.: | 886362-67-0 |
|---|---|
| Name: | 4,5-DIFLUORO-2-METHYLINDOLE-3-CARBOXYLIC ACID ETHYL ESTER |
| Molecular Structure: | |
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| Formula: | C12H11F2NO2 |
| Molecular Weight: | 239.22 |
| Synonyms: | ethyl 4,5-difluoro-2-methyl-1H-indole-3-carboxylate;4,5-Difluoro-2-methylindole-3-carboxylic acid ethyl ester;REF DUPL: 4,5-Difluoro-2-methylindole-3-carboxylic acid ethyl ester |
| Density: | 1.321g/cm3 |
| Boiling Point: | 352.8 °C at 760 mmHg |
| Flash Point: | 167.1 °C |
| PSA: | 42.09000 |
| LogP: | 2.93120 |
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- Total:23 Page 1 of 1 1
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Specification
The 4,5-Difluoro-2-methylindole-3-carboxylic acid ethyl ester, with CAS registry number 886362-67-0, belongs to the following product category: Indole. It has the systematic name of ethyl 4,5-difluoro-2-methyl-1H-indole-3-carboxylate. Besides this, it is also called 1H-Indole-3-carboxylic acid, 4,5-difluoro-2-methyl-, ethyl ester.
Physical properties of 4,5-Difluoro-2-methylindole-3-carboxylic acid ethyl ester: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.54; (4)ACD/LogD (pH 7.4): 3.54; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 42.09 Å2; (9)Index of Refraction: 1.574; (10)Molar Refractivity: 59.74 cm3; (11)Molar Volume: 180.9 cm3; (12)Polarizability: 23.68×10-24cm3; (13)Surface Tension: 44.4 dyne/cm; (14)Enthalpy of Vaporization: 59.76 kJ/mol; (15)Vapour Pressure: 3.76E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1c2c(F)c(F)ccc2nc1C
(2)InChI: InChI=1/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-5,15H,3H2,1-2H3
(3)InChIKey: JWJWOIIIIAAFQN-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-5,15H,3H2,1-2H3
(5)Std. InChIKey: JWJWOIIIIAAFQN-UHFFFAOYSA-N