HCID96161

Methyl 4-chloro-3,5-dinitrobenzoate

C8H5ClN2O6260.59 g/molCAS 2552-45-6

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IDENTITY

结构与身份

标准SMILES: COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIKey: YJUFTUQWRBJBJN-UHFFFAOYSA-N
分子式: C8H5ClN2O6
平均分子量: 260.59 g/mol
单同位素质量: 259.9836136

COMPUTED

结构计算性质

已同步

XLogP: 2.8
极性表面积: 118 Å²
氢键供体: 0
氢键受体: 6
可旋转键: 2
重原子: 17
形式电荷: 0
复杂度: 314

GHS

GHS分类

GHS Classification

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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

Hazard Classes and Categories

Skin Sens. 1 (100%)

ALIASES

名称与别名

共 21 条

Methyl 4-chloro-3,5-dinitrobenzoateRefChem:816330654-657-92552-45-6Benzoic acid, 4-chloro-3,5-dinitro-, methyl esterMethyl 4-chloro-3,5-dinitro-benzoateBenzoic acid,4-chloro-3,5-dinitro-, methyl esterNSC-569264-Chloro-3,5-dinitro-benzoic acid methyl esterNSC 56926NCIOpen2_002407SCHEMBL64581792U5UH86LKDTXSID10180221NSC56926Metyl 4-chloro-3,5-dinitrobenzoateAKOS001581866methyl-4-chloro-3,5-dinitro-benzoateFM67720CS-0361862

REACTIONS

相关反应

31 条

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

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

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uspto-grants-1979_06 · 10.6084/m9.figshare.5104873.v1 · US04159278

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uspto-grants-1978_05 · 10.6084/m9.figshare.5104873.v1 · US04089973

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uspto-grants-2001_10 · 10.6084/m9.figshare.5104873.v1 · US06303621B1

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uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06169104A

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uspto-grants-2001_01 · 10.6084/m9.figshare.5104873.v1 · US06169104A

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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