HCID21129904

Methyl 3-methyl-5-nitrobenzoate

C9H9NO4195.17 g/molCAS 482311-23-9

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IDENTITY

结构与身份

标准SMILES: COC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIKey: YNBMIFXZVJTHAS-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: 2.4
极性表面积: 72.1 Å²
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

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, 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

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 23 条

methyl 3-methyl-5-nitrobenzoate482311-23-9DTXSID80610924RefChem:157509DTXCID30561679818-589-5MFCD12172988Benzoic acid, 3-methyl-5-nitro-, methyl esterMethyl3-methyl-5-nitrobenzoateSCHEMBL3082334SCHEMBL16957610methyl 3-methyl-5-nitro-benzoateYNBMIFXZVJTHAS-UHFFFAOYSA-NHUA31123CL9349AKOS009485614DS-5917SB74678DB-158434CS-0153265

REACTIONS

参与反应

4 条

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-2012_07 · 10.6084/m9.figshare.5104873.v1 · US08222453B2

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uspto-grants-2012_07 · 10.6084/m9.figshare.5104873.v1 · US08222453B2

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

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