Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate 分子结构式
HCID816702

Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate

ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

C9H9NO2S2227.3 g/molCAS 116170-84-4

IDENTITY

结构与身份

标准SMILES
CCOC(=O)c1cc(C#N)c(SC)s1
InChIKey
UOHGLSFLWKHJKB-UHFFFAOYSA-N
分子式
C9H9NO2S2
平均分子量
227.3 g/mol
单同位素质量
227.00747088

COMPUTED

结构计算性质

已同步
XLogP
2.7
极性表面积
104 Ų
氢键供体
0
氢键受体
5
可旋转键
4
重原子
14
形式电荷
0
复杂度
261

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.

Danger

H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 3 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 2 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.

ALIASES

名称与别名

共 23 条
116170-84-4ETHYL 4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-, ethyl esterethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylateethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylateMFCD01859680C9H9NO2S24-Cyano-5-methylsulfanylthiophene-2-carboxylic acid ethyl esterethyl 4-cyano-5-methylthiothiophene-2-carboxylateSCHEMBL742310DTXSID90355692UOHGLSFLWKHJKB-UHFFFAOYSA-NSBB097169AKOS005256322MS-20122DB-060854CS-04416042-methylthio-3-cyano-5-ethoxycarbonylthiopheneF73153AA-516/25012077

REACTIONS

参与反应

3
HRID 736261 反应方程式

uspto-grants-2009_09 · 10.6084/m9.figshare.5104873.v1 · US07595320B2

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HRID 982018 反应方程式

uspto-grants-1991_02 · 10.6084/m9.figshare.5104873.v1 · US04994485

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HRID 2137887 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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