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HCID 5899Erstellt: 26. Oktober 2026

5-(Trifluormethyl)uracil

5-(TRIFLUOROMETHYL)URACIL · 5-(Trifluoromethyl)pyrimidine-2,4(1H,3H)-dione · 5-(trifluoroMethyl)pyriMidine-2,4-diol · TRIFLUOROMETHYLURACIL · 5-Trifluoromethyl · 2,4-DIHYDROXY-5-TRIFLUOROMETHYL-1H-PYRIMIDINE · L 595725-0-1 · TRIFLUOROTHYMINE

https://huagongshe.com/de/chemical/5899

Molekülstruktur von 5-(Trifluormethyl)uracil

Identifikatoren & physikalische Daten

CAS No.54-20-6
SummenformelC5H3F3N2O2
Durchschnittliche Molmasse180,08 g/mol
Monoisotopische Masse180,014662 g/mol
SMILESO=c1[nH]cc(C(F)(F)F)c(=O)[nH]1
InChIKeyLMNPKIOZMGYQIU-UHFFFAOYSA-N
PubChem CID5899
ChEMBLCHEMBL405942
EC No.200-197-5
DTXSIDDTXSID40202304
Lokaler Name5-(Trifluormethyl)uracil

Chemische & physikalische Eigenschaften

XLogP0
Polarare Oberfläche (TPSA)58,2
H-Brücken-Donoren2
H-Brücken-Akzeptoren5
Frei drehbare Bindungen0
Schwere Atome12
Formalladung0
Komplexität268
SpringerMaterials PropertiesChemical shift
Schmelzpunkt245-246 °C(lit.)
Dichte1.5484 (estimate)
LagerbedingungenSealed in dry,Store in freezer, under -20°C
Löslichkeitmethanol: soluble50mg/mL, clearINSOLUBLE
pKa (Säurekonstante)6.63±0.10(Predicted)
Aggregatzustandpowder to crystal
FarbeWhite to Orange to Green
BRN612694
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKeyLMNPKIOZMGYQIU-UHFFFAOYSA-N
SMILESC1(=O)NC=C(C(F)(F)F)C(=O)N1
CAS Datenbank54-20-6(CAS DataBase Reference)
NIST chemische Informationen2,4(1H,3h)-pyrimidinedione, 5-(trifluoromethyl)-(54-20-6)

Sicherheit & Vorschriften

GHS-EinstufungDangerH301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and CategoriesAcute Tox. 3 (91.1%)
Wassergefährdungsklasse (WGK)3
UN-Transportnummer2811
Zollcode29335990
RTECS-Nr.YR1750000
R-Sätze (R)22-36/38-40-36/37/38-25
ToxizitätLD50 intraperitoneal in mouse: 800mg/kg
GefahrensymboleXi,T
hazard_noteIrritant
Sicherheitshinweise (S)24/25-36-26
Gefahrenklasse6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
VerpackungsgruppeⅢ
Lagerklasse6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects