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Merck
CN

233161

3′-(Trifluoromethyl)acetophenone

99%

Synonym(s):

3-Acetylbenzotrifluoride

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About This Item

Linear Formula:
CF3C6H4COCH3
CAS Number:
349-76-8
Molecular Weight:
188.15
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24853957
EC Number:
206-490-4
Beilstein/REAXYS Number:
640151
MDL number:
MFCD00000391

Key Documents

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Product Name

3′-(Trifluoromethyl)acetophenone, 99%

InChI key

ABXGMGUHGLQMAW-UHFFFAOYSA-N

InChI

1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3

SMILES string

CC(=O)c1cccc(c1)C(F)(F)F

assay

99%

form

liquid

refractive index

n20/D 1.4611 (lit.)

bp

198-200 °C (lit.)

density

1.235 g/mL at 25 °C (lit.)

functional group

fluoro
ketone

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Application

3′-(Trifluoromethyl)acetophenone has been used in a key step during the preparation of a commercial fungicide.

General description

Asymmetric catalytic addition of ethyl groups to 3′-(trifluoromethyl)acetophenone catalyzed by ligands derived from trans-1,2-diaminocyclohexane and camphor sulfonyl chloride has been reported. Phenylation of 3′-(trifluoromethyl)acetophenone in the presence of dihydroxy bis(sulfonamide) ligand (enantioselective catalyst), titanium tetraisopropoxide and diphenylzinc has been investigated.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

10 - Combustible liquids

wgk

WGK 1

flash_point_f

174.2 °F - closed cup

flash_point_c

79 °C - closed cup

ppe

Eyeshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
BCCD2892
BCCC2028
BCBV5675
BCBR4196V
BCBJ4322V

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Serafino Gladiali et al.
Chemical Society reviews, 35(3), 226-236 (2006-03-01)
Hydrogen transfer reduction processes are attracting increasing interest from synthetic chemists in view of their operational simplicity and high selectivity. In this tutorial review the most significant advances recently achieved in the stereoselective reduction of unsaturated organic compounds catalyzed by
Celina García et al.
Journal of the American Chemical Society, 124(37), 10970-10971 (2002-09-13)
Many catalysts will promote the asymmetric addition of alkylzinc reagents to aldehydes. In contrast, there are no reports of additions to ketones that are both general and highly enantioselective. We describe herein a practical catalytic asymmetric addition of ethyl groups
Celina García et al.
Organic letters, 5(20), 3641-3644 (2003-09-26)
[reaction: see text] The catalytic asymmetric addition of phenyl groups from diphenylzinc to ketones is reported. The catalyst, generated from a dihydroxy bis(sulfonamide) ligand and titanium tetraisopropoxide, gives good to excellent enantioselectivities with a range of substrates.

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