4'-Methyl-2,2,2-trifluoroacetophenone

CAT: 0127-PC7250-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC7250-01Size:1 g

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CAS Number

394-59-2

Synonyms

4- (Trifluoroacetyl) toluene, 1- (4-Methylphenyl) -2,2,2-trifluoroethan-1-one

MDL Number

MFCD00052338

Purity

95%

Smiles

Cc1ccc(cc1)C(=O)C(F)(F)F

Chemical Information

4-(Trifluoroacetyl)toluene

CAS Number	394-59-2
PubChem CID	136237
IUPAC Name	2,2,2-trifluoro-1-(4-methylphenyl)ethanone
Molecular Formula	C9H7F3O
Molecular Weight	188.15
XLogP	2.5
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	190

SMILES

CC1=CC=C(C=C1)C(=O)C(F)(F)F

InChI

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

InChIKey

DYILUJUELMWXAL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 394-59-2

CID: 136237

Formula: C9H7F3O

MW: 188.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	188.15
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	188.04489933
Monoisotopic Mass	188.04489933
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC2818-01	4'-Chloro-2'-methyl-2,2,2-trifluoroacetophenone
PC32788	4'-Methoxy-2'-methyl-2,2,2-trifluoroacetophenone
PC501402	2'-Methyl-2,2,2-trifluoroacetophenone
PC501408	4'-Methyl-3'-nitro-2,2,2-trifluoroacetophenone
PC2819	4'-Chloro-3'-methyl-2,2,2-trifluoroacetophenone
PC1008589	4'-[ (tert-Butyldimethylsilyloxy) methyl]-2,2,2-trifluoroacetophenone
PC501401	3'-Methyl-2,2,2-trifluoroacetophenone
PC7202D-01	2',3',4'-Trifluoroacetophenone
PC7202K-01	2',4',6'-Trifluoroacetophenone
PC7202J-01	2',4',5'-Trifluoroacetophenone

Catalog	Name
FC90657-01	4'-Chloro-2'-Methyl-2,2,2-Trifluoroacetophenone
sc-336598	4'-Methoxy-2'-methyl-2,2,2-trifluoroacetophenone
sc-323307	4'-Fluoro-3'-methyl-2,2,2-trifluoroacetophenone
sc-335901A	3'-Fluoro-4'-methyl-2,2,2-trifluoroacetophenone
sc-323300	4'-Chloro-3'-methyl-2,2,2-trifluoroacetophenone
sc-283945A	3'-Methyl-2,2,2-trifluoroacetophenone
sc-336606	4'-Phenoxy-2,2,2-trifluoroacetophenone
sc-323306	4'-Ethylthio-2,2,2-trifluoroacetophenone
sc-226860	4'-Chloro-2,2,2-trifluoroacetophenone
sc-323304A	4'-Ethyl-2,2,2-trifluoroacetophenone