CAS 590371-38-3 3-(Trifluoromethyl)isonicotinic acid (HCID 25210500)

基本情報

CAS: 590371-38-3
標準SMILES: O=C(O)c1ccncc1C(F)(F)F
InChIKey: FBOSFEOQEZQFOC-UHFFFAOYSA-N
分子式: C7H4F3NO2
平均分子量: 191.11 g/mol
単同位体質量: 191.01941303

名称と識別子

優先名称: 3-(Trifluoromethyl)isonicotinic acid
IUPAC: 3-(trifluoromethyl)pyridine-4-carboxylic acid
現地名: 3-(トリフルオロメチル)イソニコチン酸
英語名: 3-(TRIFLUOROMETHYL)ISONICOTINIC ACID
分子式: C7H4F3NO2
分子量: 191.11

名称と別名

3-(Trifluoromethyl)isonicotinic acidRefChem:496401639-368-8590371-38-33-(trifluoromethyl)pyridine-4-carboxylic acidMFCD082349403-Trifluoromethyl-isonicotinic acid4-PYRIDINECARBOXYLIC ACID, 3-(TRIFLUOROMETHYL)-3-(trifluoromethyl)-4-pyridinecarboxylic acidSCHEMBL115907SCHEMBL300170343-trifluoromethylisonicotinic acid

名称をさらに表示

3-(トリフルオロメチル)イソニコチン酸3-(トリフルオロメチル)ピリジン-4-カルボン酸3-(Trifluoromethyl)IsonicotinicAci3-(Trifluoromethyl)isonicotinicacid99%3-(Trifluoromethyl)isonicotinic acid 99%3-((trifluoromethyl))-pyridin-4-carboxylic acid3-(TRIFLUOROMETHYL)ISONICOTINIC ACID ISO 9001：2015 REACH3-(Trifluoromethyl)pyridine-4-carboxylic acid, 4-Carboxy-3-(trifluoromethyl)pyridine

DTXSID006490993-trifluoromethyl isonicotinic acidSBB065266AKOS005063540AB43706CS-W019443GE-0239AC-25223

データベース識別子

CAS: 590371-38-3
PubChem CID: 25210500
DTXSID: DTXSID00649099
EC Number: 639-368-8
Nikkaji: J2.008.069H

物性

構造計算による物性

XLogP: 1.3
極性表面積: 50.2 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: 204

物理化学的性質

融点: 205 · 205-207 °C (decomp)(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
沸点: 352.3 · 352.3±42.0 °C(Predicted)
比重(密度): 1.484 · 1.484±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 2.4 · 2.40±0.36(Predicted)
CAS データベース: 590371 · 590371-38-3

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)

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.