CAS No.2557-70-2,2-(Trifluoroacetyl)pyrrole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2557-70-2
Name:	2-(Trifluoroacetyl)pyrrole
Article Data:	16

Formula:	C₆H₄F₃NO
Molecular Weight:	163.099
Synonyms:	Ketone,pyrrol-2-yl trifluoromethyl (6CI,8CI);2-Trifluoroacetylpyrrole;Pyrrol-2-yltrifluoromethyl ketone;
Density:	1.409 g/cm³
Melting Point:	48-50 °C(lit.)
Boiling Point:	193.9 °C at 760 mmHg
Flash Point:	71.1 °C
Appearance:	WHITE CRYSTALS OR CRYSTALLINE POWDER AND/OR CHUNKS
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	32.86000
LogP:	1.75970

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Specification

The Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-2-yl)-, with the CAS registry number 2557-70-2, is also known as 2,2,2-Trifluoro-1-(1H-pyrrol-2-yl)-1-ethanone. It belongs to the product categories of Acetylhalide; Building Blocks; Heterocyclic Building Blocks; Pyrroles. This chemical's molecular formula is C₆H₄F₃NO and molecular weight is 163.1. What's more, its IUPAC name is 2,2,2-Trifluoro-1-(1H-pyrrol-2-yl)ethanone.

Physical properties about this chemical are: (1)ACD/LogP: 1.36; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.37; (6)ACD/BCF (pH 7.4): 6.37; (7)ACD/KOC (pH 5.5): 130.99; (8)ACD/KOC (pH 7.4): 130.99; (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: 1.451; (14)Molar Refractivity: 31.17 cm³; (15)Molar Volume: 115.6 cm³; (16)Polarizability: 12.35×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.409 g/cm³; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 43.01 kJ/mol; (21)Boiling Point: 193.9 °C at 760 mmHg; (22)Vapour Pressure: 0.453 mmHg at 25 °C.

Preparation of Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-2-yl): this chemical can be prepared by Pyrrole and Dimethyl-(1-trifluoroacetyl-1H-pyridin-4-ylidene)-ammonium; trifluoro-acetate. This reaction needs reagent AlCl₃ and solvent CH₂Cl₂ at temperature of 20 °C. The reaction time is 15 hours. The yield is 70 %.

Preparation of Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-2-yl): this chemical can be prepared by Pyrrole and Dimethyl-(1-trifluoroacetyl-1H-pyridin-4-ylidene)-ammonium; trifluoro-acetate.

Uses of Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-2-yl): it can react with 3-Bromo-propene to give 1,1,1-Trifluoro-2-(1H-pyrrol-2-yl)-pent-4-en-2-ol. The reaction occurs with reagent (-)-Cinchonidineindium and solvents CH₂Cl₂ and Hexane. This reaction will occur at temperature of 20 °C for 5 hours. The yield is 42 %.

Uses of Ethanone,2,2,2-trifluoro-1-(1H-pyrrol-2-yl): it can react with 3-Bromo-propene to give 1,1,1-Trifluoro-2-(1H-pyrrol-2-yl)-pent-4-en-2-ol.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)C(=O)c1cccn1
(2) InChI: InChI=1/C6H4F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
(3) InChIKey: UMVVPYXSJKIFST-UHFFFAOYAG