4'-Nitro-2,2,2-trifluoroacetophenone

CAT: 0127-PC53033-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC53033-01Size:250 mg

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CAS Number

58808-61-0

Synonyms

2,2,2-Trifluoro-1- (4-nitrophenyl) ethanone

MDL Number

MFCD13173414

Purity

=95%

Smiles

[O-][N+](=O)c1ccc(cc1)C(=O)C(F)(F)F

Additionnal Information

May contain varying amounts of the hydrate

Chemical Information

2,2,2-Trifluoro-1-(4-nitrophenyl)ethanone

CAS Number	58808-61-0
PubChem CID	11063926
IUPAC Name	2,2,2-trifluoro-1-(4-nitrophenyl)ethanone
Molecular Formula	C8H4F3NO3
Molecular Weight	219.12
XLogP	2.6
Topological Polar Surface Area	62.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	263

SMILES

C1=CC(=CC=C1C(=O)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15/h1-4H

InChIKey

WUCSOOFBCSHTCS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58808-61-0

CID: 11063926

Formula: C8H4F3NO3

MW: 219.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	219.12
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	219.01432748
Monoisotopic Mass	219.01432748
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	263
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
PC501408	4'-Methyl-3'-nitro-2,2,2-trifluoroacetophenone
PC200041-01	3'-Nitro-2,2,2-trifluoroacetophenone
PC7202D-01	2',3',4'-Trifluoroacetophenone
PC7202K-01	2',4',6'-Trifluoroacetophenone
PC7202J-01	2',4',5'-Trifluoroacetophenone
PC7250-01	4'-Methyl-2,2,2-trifluoroacetophenone
PC2499	4'-Butyl-2,2,2-trifluoroacetophenone
PC9923-01	4'-Bromo-2,2,2-trifluoroacetophenone
PC10234-01	4'-Amino-2,2,2-trifluoroacetophenone
PC31735-01	4'-Chloro-2,2,2-trifluoroacetophenone

Catalog	Name
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
sc-233092	4'- (Dimethylamino) -2,2,2-trifluoroacetophenone
sc-336601	4'-Methylthio-2,2,2-trifluoroacetophenone
sc-322137A	2',4'-Dimethyl-2,2,2-trifluoroacetophenone
433901-01	4’-Bromo-2,2,2-trifluoroacetophenone
sc-252229	4'-Bromo-2,2,2-trifluoroacetophenone
sc-266255	2',3',4'-Trifluoroacetophenone