Methyl 2-methyl-3-nitrobenzoate 分子结构式
HCID601165

Methyl 2-methyl-3-nitrobenzoate

C9H9NO4195.17 g/molCAS 59382-59-1

IDENTITY

结构与身份

标准SMILES
COC(=O)c1cccc([N+](=O)[O-])c1C
InChIKey
CRZGFIMLHZTLGT-UHFFFAOYSA-N
分子式
C9H9NO4
平均分子量
195.17 g/mol
单同位素质量
195.05315777

COMPUTED

结构计算性质

已同步
XLogP
2
极性表面积
72.1 Ų
氢键供体
0
氢键受体
4
可旋转键
2
重原子
14
形式电荷
0
复杂度
235

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (75%): 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 4 reports by companies from 4 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 4 reports by companies.;There are 3 notifications provided by 3 of 4 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
Regulatory Information

Status: Active Update: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34123

Hazard Classes and Categories

Skin Irrit. 2 (75%);Eye Irrit. 2A (75%);STOT SE 3 (75%)

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Status: Active Update: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34123

ALIASES

名称与别名

共 39 条
Methyl 2-methyl-3-nitrobenzoate59382-59-1DTXSID30345017RefChem:354385DTXCID90296091640-506-4MFCD00082564Benzoic acid, 2-methyl-3-nitro-, methyl esterMethyl 3-nitro-o-toluate2-Methyl-3-nitrobenzoic Acid Methyl EsterMethyl2-Methyl-3-nitrobenzoatemethyl 2-methyl-3-nitro-benzoateBenzoic acid, 2-methyl-3-nitro-, methyl ester; o-Toluic acid, 3-nitro-, methyl ester (6CI); 2-Methyl-3-nitrobenzoic acid methyl ester; Methyl 2-methyl-3-nitrobenzoate; Methyl 3-nitro-2-methylbenzoateLenalidomide Impurity 12K93HM6K2VMSCHEMBL307312SCHEMBL29959661ALBB-023475CS-B0152Methyl 2-methyl-3-nitrobenzoate #

REACTIONS

参与反应

93
HRID 1284 反应方程式

uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723648

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HRID 1285 反应方程式

uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723648

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HRID 11747 反应方程式

uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07098307B2

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HRID 116764 反应方程式

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

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HRID 152274 反应方程式

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

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HRID 154065 反应方程式

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

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HRID 156112 反应方程式

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

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HRID 157421 反应方程式

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

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