CAS 83767-80-0 5-(Trifluoromethyl)pyrimidin-2(1H)-one (HCID 13317027)

基本情報

CAS: 83767-80-0
標準SMILES: O=c1ncc(C(F)(F)F)c[nH]1
InChIKey: KUAWDIFZEBBSPW-UHFFFAOYSA-N
分子式: C5H3F3N2O
平均分子量: 164.09 g/mol
単同位体質量: 164.01974738

名称と識別子

優先名称: 5-(Trifluoromethyl)pyrimidin-2(1H)-one
IUPAC: 5-(trifluoromethyl)-1H-pyrimidin-2-one
英語名: 2(1H)-Pyrimidinone, 5-(trifluoromethyl)- (9CI)
分子式: C5H3F3N2O
分子量: 164.09

名称と別名

83767-80-05-(trifluoromethyl)pyrimidin-2(1H)-oneDTXSID30536600RefChem:300755DTXCID704873895-(trifluoromethyl)pyrimidin-2-ol5-(TRIFLUOROMETHYL)-1H-PYRIMIDIN-2-ONE2-HYDROXY-5-(TRIFLUOROMETHYL)PYRIMIDINE2(1H)-Pyrimidinone, 5-(trifluoromethyl)-5-(trifluoromethyl)-1,2-dihydropyrimidin-2-one2(1H)-Pyrimidinone, 5-(trifluoromethyl)- (9CI)SCHEMBL2694870

名称をさらに表示

5-(TrifluoroMethyl)-2-pyriMidinone5-(TRIFLUOROMETHYL)-2(1H)-PYRIMIDINONE2(1H)-Pyrimidinone,5-(trifluoromethyl)-

SCHEMBL9901871SCHEMBL107374925-Trifluoromethylpyrimidin-2-one5-trifluoromethyl pyrimidin-2-one5-trifluoromethyl-pyrimidin-2-oneLRHNKMCEVFTYGN-UHFFFAOYSA-NMFCD10696959AKOS006305553

データベース識別子

CAS: 83767-80-0
PubChem CID: 13317027
DTXSID: DTXSID30536600
EC Number: 139-833-0

物性

構造計算による物性

XLogP: 0.2
極性表面積: 41.5 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 241

物理化学的性質

比重(密度): 1.55 · 1.55±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 7.82 · 7.82±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.