uspto-grants-2015_04 · 10.6084/m9.figshare.5104873.v1 · US09018380B2
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IDENTITY
结构与身份
- 标准SMILES
- CCOC(=O)c1n[nH]c(C)n1
- InChIKey
- TXHKICGVVGEHBN-UHFFFAOYSA-N
- 分子式
- C6H9N3O2
- 平均分子量
- 155.15 g/mol
- 单同位素质量
- 155.06947654
COMPUTED
结构计算性质
- XLogP
- 0.9
- 极性表面积
- 67.9 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 3
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 151
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
ETHYL 3-METHYL-1H-1,2,4-TRIAZOLE-5-CARBOXYLATERefChem:595012820-606-640253-47-2Ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylateEthyl 5-methyl-4H-1,2,4-triazole-3-carboxylateETHYL 5-METHYL-2H-1,2,4-TRIAZOLE-3-CARBOXYLATEMFCD18338213MFCD09839101SCHEMBL15498679SCHEMBL17610917SCHEMBL17963189DTXSID40440269TXHKICGVVGEHBN-UHFFFAOYSA-NQBA25347AKOS008154242AKOS012660676AKOS016005893AB53502CS-W009072
REACTIONS
