1-メチル-5-(トリフルオロメチル)ピラゾール-4-カルボン酸

1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid

HCID 2807771CAS 119083-00-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1ncc(C(=O)O)c1C(F)(F)F
InChIKey: VAKOSNKAXYJZRG-UHFFFAOYSA-N
分子式: C6H5F3N2O2
平均分子量: 194.11 g/mol
単同位体質量: 194.03031189

名称と識別子

優先名称: 1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
IUPAC: 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
現地名: 1-メチル-5-(トリフルオロメチル)ピラゾール-4-カルボン酸
英語名: 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
分子式: C6H5F3N2O2
分子量: 194.11

名称と別名

1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acidRefChem:434466824-664-31-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-0MFCD041101821H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-Maybridge4_000816VAKOSNKAXYJZRG-UHFFFAOYSA-N1-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acidSCHEMBL1196081DTXSID10384560

名称をさらに表示

1-メチル-5-(トリフルオロメチル)ピラゾール-4-カルボン酸1-メチル-5-(トリフルオロメチル)-1H-ピラゾール-4-カルボン酸BUTTPARK 99\18-231-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ,97%

HMS1523F02SBB091682STL411793AKOS009227602SB13873IDI1_031398AC-27614DS-14837

データベース識別子

CAS: 119083-00-0
PubChem CID: 2807771
DTXSID: DTXSID10384560
EC Number: 824-664-3

物性

構造計算による物性

XLogP: 0.7
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: 6
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 218

物理化学的性質

融点: 121 to · 121.0 to 125.0 °C
沸点: 285.6 · 285.6±40.0 °C(Predicted)
比重(密度): 1.56 · 1.56±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.93 · 2.93±0.36(Predicted)
色: White to Light yellow

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): 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 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.