CAS No.381-88-4,1,1,1-TRIFLUORO-2-BUTANONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	381-88-4
Name:	1,1,1-TRIFLUORO-2-BUTANONE
Article Data:	3

Formula:	C₄H₅F₃O
Molecular Weight:	126.078
Synonyms:	1,1,1-Trifluoro-2-butanone;Ethyl trifluoromethyl ketone;NSC 42602;1,1,1-Trifluorobutan-2-one;
EINECS:	-0
Density:	1.167 g/cm³
Boiling Point:	45.442 °C at 760 mmHg
Flash Point:	-8.797 °C
Appearance:	clear, colorless liquid
Hazard Symbols:	F,Xi
Risk Codes:	11
Safety:	9-16-29-33
Transport Information:	UN 1993 3/PG 1
PSA:	17.07000
LogP:	1.52780

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Specification

The 1,1,1-Trifluorobutan-2-one, with the CAS registry number 381-88-4, is also known as Ethyl trifluoromethyl ketone. It belongs to the product categories of API intermediates; C3 to C6; Carbonyl Compounds; Ketones. This chemical's molecular formula is C₄H₅F₃O and molecular weight is 126.08. What's more, its systematic name is 1,1,1-Trifluoro-2-butanone.

Physical properties of 1,1,1-Trifluorobutan-2-one are: (1)ACD/LogP: 0.879; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.74; (6)ACD/BCF (pH 7.4): 2.74; (7)ACD/KOC (pH 5.5): 71.63; (8)ACD/KOC (pH 7.4): 71.63; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.314; (14)Molar Refractivity: 21.067 cm³; (15)Molar Volume: 108.074 cm³; (16)Polarizability: 8.352×10^-24cm³; (17)Surface Tension: 17.2 dyne/cm; (18)Density: 1.167 g/cm³; (19)Flash Point: -8.797 °C; (20)Enthalpy of Vaporization: 28.938 kJ/mol; (21)Boiling Point: 45.442 °C at 760 mmHg; (22)Vapour Pressure: 348.5 mmHg at 25°C.

Uses of 1,1,1-Trifluorobutan-2-one: it can be used to produce 3,3-dibromo-1,1,1-trifluoro-butan-2-one by heating. It will need reagents N-bromosuccinimide, benzoyl peroxide and solvent CCl₄ with the reaction time of 36 hours. The yield is about 93%.

1,1,1-Trifluorobutan-2-one can be used to produce 3,3-dibromo-1,1,1-trifluoro-butan-2-one by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. You should keep the container in a well-ventilated place. You should not empty into drains. You must take precautionary measures against static discharges.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(=O)CC
(2)Std. InChI: InChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2H2,1H3
(3)Std. InChIKey: QBVHMPFSDVNFAY-UHFFFAOYSA-N