Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- CC(=O)C(C)(C)C#N
- InChIKey
- GWBVNZWGZJJONZ-UHFFFAOYSA-N
- 分子式
- C6H9NO
- 平均分子量
- 111.14 g/mol
- 单同位素质量
- 111.06841391
COMPUTED
结构计算性质
- XLogP
- 0.8
- 极性表面积
- 40.9 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 1
- 重原子
- 8
- 形式电荷
- 0
- 复杂度
- 149
GHS
GHS分类
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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
Flam. Liq. 3 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
2,2-Dimethyl-3-oxobutanenitrile37719-02-1DTXSID70499447RefChem:243472DTXCID90450257962-762-9MFCD18827245Butanenitrile, 2,2-dimethyl-3-oxo- (9CI)Butanenitrile, 2,2-dimethyl-3-oxo-2,2-dimethyl-3-oxo-butanenitrileSCHEMBL13435152,2-dimethyl-3-oxobutyronitrileGWBVNZWGZJJONZ-UHFFFAOYSA-N2,2-Dimethyl-3-oxo-butyronitrileAKOS013568804DA-06318DS-17185SY110925CS-0006089Y10746
REACTIONS
