CAS 92096-06-5 1-(5-(Hydroxymethyl)isoxazol-3-yl)ethanone (HCID 10558709)

基本情報

CAS: 92096-06-5
標準SMILES: CC(=O)c1cc(CO)on1
InChIKey: TYSIOSQTKJIFMJ-UHFFFAOYSA-N
分子式: C6H7NO3
平均分子量: 141.12 g/mol

名称と識別子

優先名称: 1-(5-(Hydroxymethyl)isoxazol-3-yl)ethanone
IUPAC: 1-[5-(hydroxymethyl)-1,2-oxazol-3-yl]ethanone
英語名: Ethanone, 1-[5-(hydroxymethyl)-3-isoxazolyl]- (9CI)
分子式: C6H7NO3
分子量: 141.12

名称と別名

92096-06-51-(5-(hydroxymethyl)isoxazol-3-yl)ethanone1-[5-(hydroxymethyl)-1,2-oxazol-3-yl]ethan-1-one1-[5-(hydroxymethyl)-1,2-oxazol-3-yl]ethanone1-[5-(hydroxymethyl)isoxazol-3-yl]ethanoneEthanone, 1-[5-(hydroxymethyl)-3-isoxazolyl]- (9CI)CHEMBL344611SCHEMBL2328124TYSIOSQTKJIFMJ-UHFFFAOYSA-NSDA09606DB-3288321-(5-Hydroxymethyl-isoxazol-3-yl)-ethanone

名称をさらに表示

Ethanone, 1-[5-(hydroxymethyl)-3-isoxazolyl]-

CS-0230449EN300-104013

データベース識別子

CAS: 92096-06-5
PubChem CID: 10558709
ChEMBL: CHEMBL344611
EC Number: 113-841-4

物性

構造計算による物性

XLogP: -0.5
極性表面積: 63.3 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: 2
重原子数: 10
形式電荷: 0
複雑度: 137

物理化学的性質

沸点: 342 · 342.0±32.0 °C(Predicted)
比重(密度): 1.273 · 1.273±0.06 g/cm3(Predicted)
酸解離定数(Pka): 13.15 · 13.15±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.