Ethyl 5-chloroindole-2-carboxylate 分子结构式
HCID78518

Ethyl 5-chloroindole-2-carboxylate

ethyl 5-chloro-1H-indole-2-carboxylate

C11H10ClNO2223.65 g/molCAS 4792-67-0

IDENTITY

结构与身份

标准SMILES
CCOC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey
LWKIFKYHCJAIAB-UHFFFAOYSA-N
分子式
C11H10ClNO2
平均分子量
223.65 g/mol
单同位素质量
223.0400063

COMPUTED

结构计算性质

已同步
XLogP
3.8
极性表面积
42.1 Ų
氢键供体
1
氢键受体
2
可旋转键
3
重原子
15
形式电荷
0
复杂度
247

PROPERTIES

实验与物化性质

来源:PubChem
Kovats Retention Index

1938

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

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 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.

HAZARDS

危害信息

来源:PubChem
Hazard Classes and Categories

Skin Irrit. 2 (83.3%);Eye Irrit. 2 (83.3%)

ALIASES

名称与别名

共 49 条
Ethyl 5-chloro-1H-indole-2-carboxylateEthyl 5-chloroindole-2-carboxylateEINECS 225-345-6LWKIFKYHCJAIAB-UHFFFAOYSA-DTXSID90197352NSC 94209RefChem:595749DTXCID00119843225-345-6InChI=1/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H34792-67-0Ethyl 5-chloro-2-indolecarboxylate5-Chloroindole-2-carboxylic Acid Ethyl EsterMFCD000056101H-Indole-2-carboxylic acid, 5-chloro-, ethyl ester5-chloro-1H-indole-2-carboxylic acid ethyl esterETHYL-5-CHLOROINDOLE-2-CARBOXYLATE2-CARBETHOXY-5-CHLOROINDOLENSC94209SCHEMBL42366

REACTIONS

参与反应

39
HRID 120966 反应方程式

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

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HRID 139684 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 213819 反应方程式

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

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HRID 227463 反应方程式

uspto-grants-2009_07 · 10.6084/m9.figshare.5104873.v1 · US07560546B2

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HRID 260477 反应方程式

uspto-grants-1996_06 · 10.6084/m9.figshare.5104873.v1 · US05527819

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HRID 483404 反应方程式

uspto-grants-1993_07 · 10.6084/m9.figshare.5104873.v1 · US05225421

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HRID 493246 反应方程式

uspto-grants-2009_05 · 10.6084/m9.figshare.5104873.v1 · US07534809B2

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HRID 642621 反应方程式

uspto-grants-2010_04 · 10.6084/m9.figshare.5104873.v1 · US07696240B2

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