反应SMILES:Cc1ccc(B(O)O)cc1[N+](=O)[O-]
HCID2773515

4-Methyl-3-nitrobenzeneboronic acid

(4-methyl-3-nitrophenyl)boronic acid

C7H8BNO4180.96 g/molCAS 80500-27-2

IDENTITY

结构与身份

标准SMILES
Cc1ccc(B(O)O)cc1[N+](=O)[O-]
InChIKey
OASVXBRTNVFKFS-UHFFFAOYSA-N
分子式
C7H8BNO4
平均分子量
180.96 g/mol
单同位素质量
181.0546379

COMPUTED

结构计算性质

已同步
极性表面积
86.3 Ų
氢键供体
2
氢键受体
4
可旋转键
1
重原子
13
形式电荷
0
复杂度
193

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (71.4%): 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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 7 reports by companies.;There are 3 notifications provided by 6 of 7 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

Acute Tox. 4 (14.3%);Acute Tox. 4 (14.3%);Skin Irrit. 2 (85.7%);Eye Irrit. 2 (85.7%);Acute Tox. 4 (14.3%);STOT SE 3 (71.4%)

ALIASES

名称与别名

共 35 条
4-METHYL-3-NITROBENZENEBORONIC ACIDRefChem:525250672-692-84-Methyl-3-nitrophenylboronic acid80500-27-2(4-methyl-3-nitrophenyl)boronic acidMFCD001915504-methyl-3-nitrophenyl boronic acid(4-methyl-3-nitro-phenyl)-oxidanyl-oxidanylidene-boron3-Nitro-p-tolylboronic Acid4-Methyl-3-nitrophenylboronicacid(4-methyl-3-nitro-phenyl)boronic AcidBoronic acid, (4-methyl-3-nitrophenyl)-3-NITRO-4-METHYLPHENYLBORONIC ACID3-NITRO-4-METHYLBENZENEBORONIC ACIDSCHEMBL177216SCHEMBL29825545DTXSID00378514SBB0641274-methyl-3-nitro-phenyl boronic acid

REACTIONS

参与反应

19
HRID143912

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

作为反应物
HRID 143912 方程式

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

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HRID170967

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

作为反应物
HRID 170967 方程式

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

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HRID390782

uspto-grants-2013_02

作为反应物
HRID 390782 方程式

uspto-grants-2013_02 · 10.6084/m9.figshare.5104873.v1 · US08383670B2

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HRID602840

uspto-grants-2011_03

作为反应物
HRID 602840 方程式

uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07906553B2

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HRID664759

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

作为反应物
HRID 664759 方程式

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

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HRID724430

uspto-grants-2006_11

作为反应物
HRID 724430 方程式

uspto-grants-2006_11 · 10.6084/m9.figshare.5104873.v1 · US07141587B2

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HRID751394

uspto-grants-2008_07

作为反应物
HRID 751394 方程式

uspto-grants-2008_07 · 10.6084/m9.figshare.5104873.v1 · US07405300B2

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HRID831982

Test data from https://doi.org/10.1039/C8SC04228D

作为反应物
HRID 831982 方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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