Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- CC(C)(CO)N1C(=O)c2ccccc2C1=O
- InChIKey
- BVOZNWIHPNVREJ-UHFFFAOYSA-N
- 分子式
- C12H13NO3
- 平均分子量
- 219.24 g/mol
- 单同位素质量
- 219.08954328
COMPUTED
结构计算性质
- XLogP
- 1.2
- 极性表面积
- 57.6 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 2
- 重原子
- 16
- 形式电荷
- 0
- 复杂度
- 300
GHS
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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.
HAZARDS
危害信息
Hazard Classes and Categories
Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
4490-74-82-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dioneRefChem:450979846-574-32-(1-hydroxy-2-methylpropan-2-yl)isoindole-1,3-dioneOprea1_416521SCHEMBL534520SCHEMBL7286383CHEMBL2262486BVOZNWIHPNVREJ-UHFFFAOYSA-NEAA49074AKOS003594849DA-05769CS-0260092EN300-74509AE-848/125050532-(1-hydroxy-2methylprop-2-yl)isoindole-1,3-dione2-(2-hydroxy-1,1-dimethyl-ethyl)-isoindole-1,3-dione2-(2-hydroxy-1,1-dimethyl-ethyl)isoindoline-1,3-dioneZ763781388
REACTIONS
