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| CAS No.: | 14618-45-2 |
|---|---|
| Name: | 3-(TRIFLUOROACETYL)INDOLE |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C10H6F3NO |
| Molecular Weight: | 213.159 |
| Synonyms: | Ketone,indol-3-yl trifluoromethyl (8CI);3-(2,2,2-Trifluoroacetyl)indole;3-Indolyltrifluoromethyl ketone; |
| Density: | 1.423 g/cm3 |
| Melting Point: | 211-214 °C(lit.) |
| Boiling Point: | 308.6 °C at 760 mmHg |
| Flash Point: | 140.4 °C |
| Appearance: | power |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 32.86000 |
| LogP: | 2.91290 |
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Specification
The IUPAC name of Ethanone,2,2,2-trifluoro-1-(1H-indol-3-yl)- is 2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone. With the CAS registry number 14618-45-2, it is also named as 3-Indolyltrifluoromethyl ketone. The product's categories are Biochemistry; Indoles; Plant Growth Regulators; Plant Growth Trgulators (Others); Simple Indoles; Building Blocks; Heterocyclic Building Blocks. Besides, it is colorless liquid. In addition, its molecular formula is C10H6F3NO and molecular weight is 213.16.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.44; (6)ACD/BCF (pH 7.4): 50.44; (7)ACD/KOC (pH 5.5): 576.09; (8)ACD/KOC (pH 7.4): 576.09; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 49.01 cm3; (15)Molar Volume: 149.7 cm3; (16)Polarizability: 19.43×10-24cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.423 g/cm3; (19)Flash Point: 140.4 °C; (20)Melting Point: 211-214 °C; (21)Enthalpy of Vaporization: 54.93 kJ/mol; (22)Boiling Point: 308.6 °C at 760 mmHg; (23)Vapour Pressure: 0.000675 mmHg at 25 °C.
Preparation of Ethanone,2,2,2-trifluoro-1-(1H-indol-3-yl)-: this chemical can be prepared by Trifluoroacetic acid and Indole.
This reaction needs Trifluoroacetic acid by heating for 3 hours. The yield is 30 %.
Uses of Ethanone,2,2,2-trifluoro-1-(1H-indol-3-yl)-: it can react with Iodomethane to get 2,2,2-Trifluoro-1-(1-methyl-indol-3-yl)-ethanone.
This reaction needs NaH. The yield is 85 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)C(=O)c2c1ccccc1nc2
(2)InChI: InChI=1/C10H6F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H
(3)InChIKey: LCMDCXWSHDFQKP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H6F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H
(5)Std. InChIKey: LCMDCXWSHDFQKP-UHFFFAOYSA-N