CAS 236736-23-5 2-Phenyl-5-(trifluoromethyl)-oxazole-4-carboxylic acid (HCID 2776438)

基本情報

CAS: 236736-23-5
標準SMILES: O=C(O)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: PYCFLCQAJFEELT-UHFFFAOYSA-N
分子式: C11H6F3NO3
平均分子量: 257.16 g/mol
単同位体質量: 257.02997771

名称と識別子

優先名称: 2-Phenyl-5-(trifluoromethyl)-oxazole-4-carboxylic acid
IUPAC: 2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid
現地名: 2-フェニル-5-(トリフルオロメチル)オキサゾール-4-カルボン酸
英語名: 2-PHENYL-5-(TRIFLUOROMETHYL)-OXAZOLE-4-CARBOXYLICACID
分子式: C11H6F3NO3
分子量: 257.17

名称と別名

2-phenyl-5-(trifluoromethyl)-oxazole-4-carboxylic acid2-phenyl-5-trifluoromethyloxazole-4-carboxylic acidRefChem:478095671-220-8236736-23-52-Phenyl-5-(trifluoromethyl)oxazole-4-carboxylic acid2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acidMFCD002032514-Oxazolecarboxylic acid, 2-phenyl-5-(trifluoromethyl)-4-Carboxy-2-phenyl-5-(trifluoromethyl)-1,3-oxazolePeakdale1_000411HMS519C15

名称をさらに表示

2-フェニル-5-(トリフルオロメチル)オキサゾール-4-カルボン酸2-phenyl-5-(trifluoroMethyl)-oxazole-4-carboxylate acid2-Phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid 95+%

2-Phenyl-5-(trifluoromethyl)oxazole-4-carboxylicacidSCHEMBL164119DTXSID00380076SBB053179AKOS015840534PS-6460SY364743CS-0156389

データベース識別子

CAS: 236736-23-5
PubChem CID

物性

構造計算による物性

XLogP: 2.8
極性表面積: 63.3 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 315

物理化学的性質

融点: 170 · 170~172℃
沸点: 381.3 · 381.3±52.0 °C(Predicted)
比重(密度): 1.454 · 1.454±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.38 · 2.38±0.36(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.