1-(2,5-Dimethyl-1,3-oxazol-4-yl)ethan-1-one

HCID 14738583

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 23000-12-6
標準SMILES: CC(=O)c1nc(C)oc1C
InChIKey: XWLBBTGITHATTI-UHFFFAOYSA-N
分子式: C7H9NO2
平均分子量: 139.15 g/mol
単同位体質量: 139.06332853

名称と識別子

優先名称: 1-(2,5-Dimethyl-1,3-oxazol-4-yl)ethan-1-one
IUPAC: 1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
英語名: Ethanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI)
分子式: C7H9NO2
分子量: 139.15

名称と別名

23000-12-61-(2,5-Dimethyl-1,3-oxazol-4-yl)ethan-1-oneDTXSID40563447RefChem:222944DTXCID50514223877-621-61-(2,5-Dimethyloxazol-4-yl)ethanone1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanoneEthanone, 1-(2,5-dimethyl-4-oxazolyl)-MFCD097512681-(2,5-dimethyloxazol-4-yl)ethan-1-one2,5-Dimethyl-4-acetyl-oxazole

名称をさらに表示

1-(2,5-Dimethyl-4-Oxazolyl) EthanoneEthanone, 1-(2,5-dimethyl-4-oxazolyl)- (9CI)

1-(dimethyl-1,3-oxazol-4-yl)ethan-1-one4-acetyl-2,5dimethyloxazole4-acetyl-2,5-dimethyloxazoleSCHEMBL8613414XWLBBTGITHATTI-UHFFFAOYSA-Noxazole, 4-acetyl-2,5-dimethyl-1-(25-Dimethyloxazol-4-yl)ethanoneAKOS006228111

データベース識別子

CAS: 23000-12-6
PubChem CID: 14738583
DTXSID: DTXSID40563447
EC Number: 877-621-6

物性

構造計算による物性

XLogP: 1.2
極性表面積: 43.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 49 °C · 49 °C
沸点: 93 °C · 93 °C(Press: 30 Torr)
比重(密度): 1.074 · 1.074±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 0.11 · 0.11±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.