6-トリフルオロメチルウラシル

6-(Trifluoromethyl)uracil

HCID 233890

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 672-45-7
標準SMILES: O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1
InChIKey: IROWWTVZNHKLLE-UHFFFAOYSA-N
分子式: C5H3F3N2O2
平均分子量: 180.08 g/mol
単同位体質量: 180.014662

名称と識別子

優先名称: 6-(Trifluoromethyl)uracil
IUPAC: 6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
現地名: 6-トリフルオロメチルウラシル
英語名: 6-(Trifluoromethyl)uracil
分子式: C5H3F3N2O2
分子量: 180.08

名称と別名

6-(Trifluoromethyl)uracil672-45-7Uracil, 6-(trifluoromethyl)-2,4(1H,3H)-Pyrimidinedione, 6-(trifluoromethyl)-DTXSID90283709Uracil, 6-(trifluoromethyl)-,RefChem:104128DTXCID20234860671-490-7IROWWTVZNHKLLE-UHFFFAOYSA-N2,4-Dihydroxy-6-trifluoromethylpyrimidine6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione

名称をさらに表示

6-(トリフルオロメチル)ピリミジン-2,4(1H,3H)-ジオン6-トリフルオロメチルウラシル6-(トリフルオロメチル)ウラシル6-(トリフルオロメチル)-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン6-(TRIFLUOROMETHYL)URACYL6-(Trifluoromethyl)uracil 98%6-(Trifluoromethyl)-2,4-pyrimidinediol6-Trifluoromethyl-1H-pyrimidine-2,4-dione6-(TRIFLUOROMETHYL)-2,4-(1H,3H)PYRIMIDINEDIONE6-(trifluoromethyl)pyrimidine-2,4-diol,6-(Trifluoromethyl)uracil

6-trifluoromethyl-pyrimidine-2,4-diol6-(trifluoromethyl)-1H-pyrimidine-2,4-dioneMFCD010117626-(trifluoromethyl)pyrimidine-2,4-diol6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione6-(Trifluoromethyl)-2,4(1H,3H)-Pyrimidinedione6-trifluoromethyluracilSCHEMBL628335

データベース識別子

CAS: 672-45-7
PubChem CID: 233890
DTXSID: DTXSID90283709
EC Number: 671-490-7
Nikkaji: J101.899J

物性

構造計算による物性

XLogP: -0.3
極性表面積: 58.2 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 268

物理化学的性質

融点: 230 · 230-235 °C (lit.)
比重(密度): 1.554 · 1.554±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: 粉
酸解離定数(Pka): 4.7 · 4.70±0.10(Predicted)
InChI: 1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKey: IROWWTVZNHKLLE-UHFFFAOYSA-N
SMILES: FC(F)(F)C1=CC(=O)NC(=O)N1
CAS データベース: 672 · 672-45-7(CAS DataBase Reference)
NISTの化学物質情報: 6 · Uracil, 6-(trifluoromethyl)-,(672-45-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.