uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06710006B2
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IDENTITY
结构与身份
- 标准SMILES
- CC(=O)c1cccc(C(C)=O)n1
- InChIKey
- BEZVGIHGZPLGBL-UHFFFAOYSA-N
- 分子式
- C9H9NO2
- 平均分子量
- 163.17 g/mol
- 单同位素质量
- 163.06332853
COMPUTED
结构计算性质
- XLogP
- 0.9
- 极性表面积
- 47 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 2
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 181
PROPERTIES
实验与物化性质
Physical Description
Beige crystalline solid; [Sigma-Aldrich MSDS]
GHS
GHS分类
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
HAZARDS
危害信息
Hazards Summary
A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.8%)
ALIASES
名称与别名
2,6-Diacetylpyridine1129-30-2Pyridine-2,6-diacetylEthanone, 1,1'-(2,6-pyridinediyl)bis-P34UXL3MYVEINECS 214-442-9NSC-63355DTXSID10150202NSC 633551,1'-(2,6-PYRIDINEDIYL)BIS(ETHANONE)1,1'-(2,6-Pyridinediyl)bis[ethanone]Pyridine2,6diacetylRefChem:445277DTXCID0072693214-442-91-(6-acetylpyridin-2-yl)ethanone1,1'-(pyridine-2,6-diyl)diethanoneMFCD000063041-(6-acetylpyridin-2-yl)ethan-1-one1-(6-Acetyl-pyridin-2-yl)-ethanone
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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