4-(Methylsulfonyl)benzaldehyde 分子结构式
HCID220376

4-(Methylsulfonyl)benzaldehyde

4-methylsulfonylbenzaldehyde

C8H8O3S184.21 g/molCAS 5398-77-6

IDENTITY

结构与身份

标准SMILES
CS(=O)(=O)c1ccc(C=O)cc1
InChIKey
PSVPUHBSBYJSMQ-UHFFFAOYSA-N
分子式
C8H8O3S
平均分子量
184.21 g/mol
单同位素质量
184.01941529

COMPUTED

结构计算性质

已同步
XLogP
-0.1
极性表面积
59.6 Ų
氢键供体
0
氢键受体
3
可旋转键
2
重原子
12
形式电荷
0
复杂度
242

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (66.7%): 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)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.;There are 5 notifications provided by 5 of 6 reports by companies with hazard statement code(s).;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

来源:PubChem
Hazard Classes and Categories

Acute Tox. 4 (16.7%);Skin Irrit. 2 (83.3%);Eye Irrit. 2 (83.3%);STOT SE 3 (66.7%)

ALIASES

名称与别名

共 42 条
4-(methylsulfonyl)benzaldehydeDTXSID00277593RefChem:97498DTXCID90228751674-175-25398-77-64-methylsulfonylbenzaldehyde4-methylsulphonyl benzaldehyde4-methanesulfonylbenzaldehyde4-methanesulfonyl-benzaldehydeMFCD002164854-methylsulfonyl-benzaldehyde4-(methylsulphonyl)benzaldehydep-methylsulfonylbenzaldehyde4-methylsulphonylbenzaldehydeBENZALDEHYDE, 4-(METHYLSULFONYL)-NSC30114-Formylphenyl Methyl Sulfone; 4-Methanesulfonylbenzaldehyde; Methyl 4-Formylphenyl Sulfone; NSC 3011; p-(Methylsulfonyl)benzaldehydep-methylsulfonyl-benzaldehyde4-methylsulfonyl benzaldehyde

REACTIONS

参与反应

45
HRID 118640 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 211289 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID 329280 反应方程式

uspto-grants-1977_04 · 10.6084/m9.figshare.5104873.v1 · US04020178

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HRID 377361 反应方程式

uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06025394

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HRID 377757 反应方程式

uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06028116

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HRID 377758 反应方程式

uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06028116

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HRID 377761 反应方程式

uspto-grants-2000_02 · 10.6084/m9.figshare.5104873.v1 · US06028116

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HRID 396748 反应方程式

uspto-grants-2003_08 · 10.6084/m9.figshare.5104873.v1 · US06608095B2

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