HCID2747169

1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acid

1-tert-butyl-5-methylpyrazole-3-carboxylic acid

C9H14N2O2182.22 g/molCAS 376387-68-7

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: Cc1cc(C(=O)O)nn1C(C)(C)C
InChIKey: FCFGJNOOQYQMKY-UHFFFAOYSA-N
分子式: C9H14N2O2
平均分子量: 182.22 g/mol
单同位素质量: 182.10552769

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: 13
形式电荷: 0
复杂度: 210

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 28 条

376387-68-71-tert-butyl-5-methyl-1H-pyrazole-3-carboxylic acidRefChem:436764823-536-41-(tert-Butyl)-5-methyl-1H-pyrazole-3-carboxylic acidMFCD013136281-tert-butyl-5-methylpyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 1-(1,1-dimethylethyl)-5-methyl-1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylicacidMaybridge3_007623SCHEMBL574266FCFGJNOOQYQMKY-UHFFFAOYSA-NHMS1452O14BQA38768SBB089927AKOS015838055AS-5494IDI1_019010DA-29021SY075357

REACTIONS

参与反应

2 条

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

查看

uspto-grants-2012_03 · 10.6084/m9.figshare.5104873.v1 · US08143293B2

查看