Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- [C-]#[N+]C(Cc1ccccc1)C(=O)OC
- InChIKey
- CEPQFHINGYLWCQ-UHFFFAOYSA-N
- 分子式
- C11H11NO2
- 平均分子量
- 189.21 g/mol
- 单同位素质量
- 189.07897859
COMPUTED
结构计算性质
- XLogP
- 2
- 极性表面积
- 30.7 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 4
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 235
GHS
GHS分类
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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. 3 (100%)；Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 3 (100%)；STOT SE 3 (100%)
ALIASES
名称与别名
methyl 2-isocyano-3-phenylpropanoateRefChem:814489896-543-32-Isocyano-3-phenylpropionic acid methyl ester63157-14-2112790-04-2SCHEMBL1274306DTXSID30370501CEPQFHINGYLWCQ-UHFFFAOYSA-NMethyl 2-isocyano-3-phenylpropionateGS-03262-Isocyano-3-phenyl-propionic acid methyl esterEN300-8616014Methyl 2-isocyano-3-phenylpropanoate, AldrichCPR
REACTIONS
