1-(4-フルオロフェニル)-5-メチル-1H-ピラゾール-4-カルボン酸

1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

HCID 4270263

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 217073-76-2
標準SMILES: Cc1c(C(=O)O)cnn1-c1ccc(F)cc1
InChIKey: KBQWFOMDKNVSAD-UHFFFAOYSA-N
分子式: C11H9FN2O2
平均分子量: 220.2 g/mol
単同位体質量: 220.06480575

名称と識別子

優先名称: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
現地名: 1-(4-フルオロフェニル)-5-メチル-1H-ピラゾール-4-カルボン酸
英語名: 1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
分子式: C11H9FN2O2
分子量: 220.2

名称と別名

1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acidDTXSID50401422RefChem:425591DTXCID40352277217073-76-21-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acidMFCD02677737SCHEMBL10742331H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-5-methyl-OSM-S-2421-(4-Fluoro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acidAMY7852

名称をさらに表示

1-(4-フルオロフェニル)-5-メチル-1H-ピラゾール-4-カルボン酸BUTTPARK 97\18-49RARECHEM AL BE 1356SALOR-INT L317667-1EA4-Carboxy-1-(4-fluorophenyl)-5-methyl-1H-pyrazole, 1-(4-Carboxy-5-methyl-1H-pyrazol-1-yl)-4-fluorobenzene

KBQWFOMDKN1-(4-fluorophenyl)-5-methyl-pyrazole-4-carboxylic AcidKBQWFOMDKNVSAD-UHFFFAOYSA-N3-methylbenzothiophene-2-carbaldehydeBBL011170SBB079194AKOS000131854AS-5669

データベース識別子

CAS: 217073-76-2
PubChem CID: 4270263
DTXSID: DTXSID50401422
EC Number: 674-153-2

物性

構造計算による物性

XLogP: 1.9
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: 4
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 267

物理化学的性質

融点: 165 °C · 165 °C
沸点: 376.4 · 376.4±32.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.32 · 3.32±0.25(Predicted)
色: White

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.