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223271

Sigma-Aldrich

Trifluorothymine

97%

Synonym(s):

5-Trifluoromethyluracil

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About This Item

Empirical Formula (Hill Notation):
C5H3F3N2O2
CAS Number:
54-20-6
Molecular Weight:
180.08
EC Number:
200-197-5
MDL number:
MFCD00006024
UNSPSC Code:
12352100
PubChem Substance ID:
24853372
NACRES:
NA.22

Assay

97%

form

powder

mp

245-246 °C (lit.)

solubility

methanol: soluble 50 mg/mL, clear

SMILES string

FC(F)(F)C1=CNC(=O)NC1=O

InChI

1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

InChI key

LMNPKIOZMGYQIU-UHFFFAOYSA-N

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Related Categories

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H301,H315,H319,H335

Hazard Classifications

Acute Tox. 3 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificates of Analysis (COA)

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Cağrı Cırak et al.
Journal of molecular modeling, 18(9), 4453-4464 (2012-05-31)
In the present work, the experimental and the theoretical vibrational spectra of trifluorothymine were investigated. The FT-IR (400-4000 cm(-1)) and μ-Raman spectra (100-4000 cm(-1)) of trifluorothymine in the solid phase were recorded. The geometric parameters (bond lengths and bond angles) and vibrational
R Salvetti et al.
Nucleosides, nucleotides & nucleic acids, 20(4-7), 1123-1125 (2001-09-21)
Recently, beta-L-nucleoside analogues have emerged as a new class of sugar modified nucleosides with potential antiviral and/or antitumoral activity. As a part of our ongoing research on this topic, we decided to synthesize 5-CF3-beta-L-dUrd (7), the hitherto unknown L-enantiomer of
R Pouremad et al.
NMR in biomedicine, 12(6), 373-380 (1999-10-12)
Metabolism of trifluorothymidine (TFT) and its transport across the blood-brain barrier (BBB) has been measured quantitatively in rats by fluorine-19 nuclear magnetic resonance spectroscopy ((19)F NMR). It is demonstrated that TFT crosses the BBB in micromolar quantities and is metabolized

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