1,4-dimethyl-1H-pyrazole-5-carboxylic acid

HCID 643150

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13745-58-9
標準SMILES: Cc1cnn(C)c1C(=O)O
InChIKey: FYWSABALQBFSCW-UHFFFAOYSA-N
分子式: C6H8N2O2
平均分子量: 140.14 g/mol
単同位体質量: 140.0585775

名称と識別子

優先名称: 1,4-dimethyl-1H-pyrazole-5-carboxylic acid
IUPAC: 1,4-dimethylpyrazole-5-carboxylic acid
英語名: 2,4-DiMethyl-2H-pyrazole-3-carboxylic acid
分子式: C6H8N2O2
分子量: 140.14

名称と別名

1,4-dimethyl-1H-pyrazole-5-carboxylic acid13745-58-91H-pyrazole-5-carboxylic acid, 1,4-dimethyl-DTXSID90349117RefChem:73295DTXCID10300189820-424-7InChI=1/C6H8N2O2/c1-4-3-7-8(2)5(4)6(9)10/h3H,1-2H3,(H,9,102,4-Dimethyl-2H-pyrazole-3-carboxylic acid2,4-dimethylpyrazole-3-carboxylic acidMFCD19228349SCHEMBL2212203

名称をさらに表示

1,4-Dimethyl-1H-pyrazole-5-carboxylic acid - [D94565]

FYWSABALQBFSCW-UHFFFAOYSA-NNAA74558STL415407AKOS006377448SB331941,4-dimethyl-5-pyrazole carboxylic acidSY0431811,4-Dimethyl-1H-pyrazol-5-carboxylic acid

データベース識別子

CAS: 13745-58-9
PubChem CID: 643150
DTXSID: DTXSID90349117
EC Number: 820-424-7

物性

構造計算による物性

XLogP: 0.5
極性表面積: 55.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 171 °C · 171 °C(Solv: water (7732-18-5))
沸点: 305.4 · 305.4±22.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 0.69 · 0.69±0.50(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.