Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![[4-(Benzylsulfanyl)phenyl]methanol 分子结构式](/api/mol/4349993/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- OCc1ccc(SCc2ccccc2)cc1
- InChIKey
- QRLABRQRPREVFF-UHFFFAOYSA-N
- 分子式
- C14H14OS
- 平均分子量
- 230.33 g/mol
- 单同位素质量
- 230.07653624
COMPUTED
结构计算性质
- XLogP
- 3
- 极性表面积
- 45.5 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 4
- 重原子
- 16
- 形式电荷
- 0
- 复杂度
- 181
GHS
GHS分类
GHS Classification
Warning
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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%)；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
[4-(benzylsulfanyl)phenyl]methanol3448-98-4(4-(benzylsulfanyl)phenyl)methanolRefChem:402172829-932-3(4-(benzylthio)phenyl)methanol(4-benzylsulfanylphenyl)methanolSCHEMBL710484QRLABRQRPREVFF-UHFFFAOYSA-N(4-benzylsulfanyl-phenyl)-methanolDAA44898MFCD18890899AKOS013127296DA-31992EN300-132429G59936Z1157826761
REACTIONS
