Bis (trifluoromethyl)acetophenone
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Bis (trifluoromethyl)acetophenone
structure -
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CAS No:
30071-93-3
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Formula:
C10H6F6O
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Chemical Name:
Bis (trifluoromethyl)acetophenone
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Synonyms:
Ethanone,1-[3,5-bis(trifluoromethyl)phenyl]-;Acetophenone,3′,5′-bis(trifluoromethyl)-;1-[3,5-Bis(trifluoromethyl)phenyl]ethanone;1-[3,5-Di(trifluoromethyl)phenyl]ethanone;3′,5′-Bis(trifluoromethyl)acetophenone;3,5-Bis(trifluoromethyl)acetophenone;3,5-Di(trifluoromethyl)acetophenone;3,5-Bis(trifluoromethyl)phenyl methyl ketone;1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one;Bis (trifluoromethyl)acetophenone;1-[3,5-Di(trifluoromethyl)phenyl]ethan-1-one
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CAS No:
Bis (trifluoromethyl)acetophenone Basic Attributes
256.14
256.14
2384789
250-023-7
Q6HO7HB1FG
DTXSID90184146
2914700090
Characteristics
17.1
3.9
clear pale yellow liquid
1.4±0.1 g/cm3
187-189 °C
180 °F
1.407
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety Information
IRRITANT
3439
3
36/37/38
26-36/37/39-37/39-36
Xi
Irritant
Stable under normal temperatures and pressures. Stable at room temperature in closed containers under normal storage and handling conditions.
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 48 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Drug Information
1-[3,5-bis(trifluoromethyl)phenyl]ethanone is a known human metabolite of aprepitant.
Bis (trifluoromethyl)acetophenone Use and Manufacturing
General procedure: A solution of BTC (0.41 g, 1.39 mmol) in dry CH2Cl2 (5 mL) was cooled in an ice-salt bath under an atmosphere of N2. A solution of I (1.24 g, 4.17 mmol) in dry CH2Cl2 (5 mL) was added dropwise for 0.5 h, at −15 °C. Stirring was continued for 0.5 h, and a solution of benzyl alcohol (0.3 g, 2.78 mmol) in dry CH2Cl2 (5 mL) was added dropwise for 0.5 h, at−15 °C. After stirring for 0.5 h, Et3N (0.84 g, 8.34 mmol) was added slowly while the temperature should be controlled below −15 °C. When the reaction was completed, 10percent HCl solution in water was added dropwise until the pH of the reaction solution reached 2 under ice bath. The mixture was extracted with n-hexane or petroleum ether (10 mL x 2), decanted. The product was acquired after organic layer was concentrated and purified by flash chromatography (SiO2; n-hexane). (0.27 g, 92percent). The water layer was used for the recovery of V and the excess I.EXAMPLE 3 EXAMPLE 3 EXAMPLE 8 EXAMPLE 3 A mixture of 9.0 g (0.0345 mol) of 3, 5-bis(trifluoromethyl)benzoyl fluoride obtained in the same manner as in and 16 mL of HMPA was stirred at room temperature for 30 min.
Used as medicine and pesticide intermediate
Computed Properties
Molecular Weight:256.14
XLogP3:3.9
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:1
Exact Mass:256.03228378
Monoisotopic Mass:256.03228378
Topological Polar Surface Area:17.1
Heavy Atom Count:17
Complexity:270
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Bis (trifluoromethyl)acetophenone
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