Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看![N-[(3,4-Dimethoxyphenyl)methylidene]hydroxylamine 分子结构式](/api/mol/16577/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc(C=NO)cc1OC
- InChIKey
- LHZIVRAMZJJLAP-UHFFFAOYSA-N
- 分子式
- C9H11NO3
- 平均分子量
- 181.19 g/mol
- 单同位素质量
- 181.07389321
COMPUTED
结构计算性质
- XLogP
- 1.8
- 极性表面积
- 51.1 Ų
- 氢键供体
- 1
- 氢键受体
- 4
- 可旋转键
- 3
- 重原子
- 13
- 形式电荷
- 0
- 复杂度
- 172
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
N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamineDTXSID80944296N-((3,4-dimethoxyphenyl)methylidene)hydroxylamineRefChem:828800DTXCID801372644839-653-9Benzaldehyde,3,4-dimethoxy-, oxime(3,4-dimethoxyphenyl)(hydroxyimino)methaneSCHEMBL2165442LHZIVRAMZJJLAP-UHFFFAOYSA-NAKOS017263791(3,4-dimethoxyphenyl)hydroxyiminomethane
REACTIONS
