IDENTITY
结构与身份
- 标准 SMILES
- NOCc1ccccc1
- InChIKey
- XYEOALKITRFCJJ-UHFFFAOYSA-N
- 分子式
- C7H9NO
- 平均分子量
- 123.15 g/mol
- 单同位素质量
- 123.06841391
COMPUTED
结构计算性质
- XLogP
- 1.2
- 极性表面积
- 35.3 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 9
- 形式电荷
- 0
- 复杂度
- 69
PROPERTIES
实验与物化性质
Physical Description
Colorless to pale yellow liquid; [MSDSonline]
GHS
GHS 分类
GHS Classification
Danger
H301 (86.7%): Toxic if swallowed [Danger Acute toxicity, oral];H314 (13.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (86.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 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
An irritant; [MSDSonline]
Hazard Classes and Categories
Acute Tox. 3 (86.7%);Skin Corr. 1B (13.3%);Skin Irrit. 2 (86.7%);Eye Irrit. 2 (86.7%);STOT SE 3 (88.9%)
ALIASES
名称与别名
REACTIONS
参与反应
当前筛选下没有反应记录。