54-20-6

Name Trifluorothymine
CAS 54-20-6
EINECS(EC#) 200-197-5
Molecular Formula C5H3F3N2O2
MDL Number MFCD00006024
Molecular Weight 180.08
MOL File 54-20-6.mol
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Chemical Properties

Appearance White to faintly yellow crystalline powder
Melting point  245-246 °C(lit.)
density  1.5484 (estimate)
storage temp.  −20°C
solubility  methanol: soluble50mg/mL, clear
form  powder to crystal
pka 6.63±0.10(Predicted)
color  White to Orange to Green
Water Solubility  INSOLUBLE
BRN  612694
InChI InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKey LMNPKIOZMGYQIU-UHFFFAOYSA-N
SMILES C1(=O)NC=C(C(F)(F)F)C(=O)N1
CAS DataBase Reference 54-20-6(CAS DataBase Reference)
NIST Chemistry Reference 2,4(1H,3h)-pyrimidinedione, 5-(trifluoromethyl)-(54-20-6)

Safety Data

Symbol(GHS)  Skull and Crossbones (GHS06)
GHS06
Signal word  Danger
Hazard statements  H301-H315-H319-H335
Precautionary statements  P301+P310+P330-P302+P352-P305+P351+P338
Hazard Codes  Xi
Risk Statements 
R22:Harmful if swallowed.
R36/38:Irritating to eyes and skin .
R40:Limited evidence of a carcinogenic effect.
R36/37/38:Irritating to eyes, respiratory system and skin .
Safety Statements 
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
RIDADR  2811
WGK Germany  3
RTECS  YR1750000
Hazard Note  Irritant
HazardClass  6.1
PackingGroup  Ⅲ
HS Code  29335990
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Toxicity
LD50 intraperitoneal in mouse: 800mg/kg

Hazard Information

Material Safety Data Sheet(MSDS)

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