HCID819616

2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid

C7H9BrN2O2233.06 g/molCAS 312309-43-6

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IDENTITY

结构与身份

标准SMILES: Cc1nn(CC(=O)O)c(C)c1Br
InChIKey: DBQZMBXCYZSMDQ-UHFFFAOYSA-N
分子式: C7H9BrN2O2
平均分子量: 233.06 g/mol
单同位素质量: 231.98474

COMPUTED

结构计算性质

已同步

XLogP: 1.4
极性表面积: 55.1 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 2
重原子: 12
形式电荷: 0
复杂度: 188

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

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, 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)

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

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

ALIASES

名称与别名

共 34 条

2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acidRefChem:456942890-542-1312309-43-6(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-acetic acidMFCD002971972-(4-bromo-3,5-dimethylpyrazol-1-yl)acetic acid4-bromo-3,5-dimethyl-1H-Pyrazole-1-acetic acid2-(4-bromo-3,5-dimethylpyrazolyl)acetic acid(4-Bromo-3,5-dimethylpyrazol-1-yl)acetic acid2-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)acetic acidSCHEMBL3585241DTXSID90356104DBQZMBXCYZSMDQ-UHFFFAOYSA-NALBB-000002BBL007570SBB009496STK298461AKOS000111827

REACTIONS

参与反应

3 条

uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09434743B2

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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uspto-grants-2006_09 · 10.6084/m9.figshare.5104873.v1 · US07101882B2

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