4-メチル-2-[4-(トリフルオロメチル)フェニル]-1,3-チアゾール-5-カルボン酸

4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid

HCID 2775663

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 144059-86-9
標準SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N
分子式: C12H8F3NO2S
平均分子量: 287.26 g/mol
単同位体質量: 287.02278416

名称と識別子

優先名称: 4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid
IUPAC: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
現地名: 4-メチル-2-[4-(トリフルオロメチル)フェニル]-1,3-チアゾール-5-カルボン酸
英語名: 4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]THIAZOLE-5-CARBOXYLIC ACID
分子式: C12H8F3NO2S
分子量: 287.26

名称と別名

144059-86-94-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acidRefChem:2941674-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic acidMFCD000681054-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid2-(4-(Trifluoromethyl)phenyl)-4-methylthiazole-5-carboxylic acidMaybridge1_0088012-[4-(trifluoromethyl)phenyl]-4-methylthiazole-5-carboxylic acid

名称をさらに表示

4-メチル-2-[4-(トリフルオロメチル)フェニル]-1,3-チアゾール-5-カルボン酸4‐メチル‐2‐[4‐(トリフルオロメチル)フェニル]‐1,3‐チアゾール‐5‐カルボン酸4-メチル-2-[4-(トリフルオロメチル)フェニル]チアゾール-5-カルボン酸BUTTPARK 43\57-61TIMTEC-BB SBB0054434-methyl-2-[4-(trifluoromethyl)4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-Methyltrifluoromethylphenylthiazolecarboxylicacid4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-acid4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic ...

DRFFZMPSUPHSJN-UHFFFAOYSA-N5-Thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-SCHEMBL981341orb1222697orb1302969HMS566I01DTXSID003796424-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic

データベース識別子

CAS: 144059-86-9
PubChem CID: 2775663
DTXSID: DTXSID00379642
EC Number: 671-952-8

物性

構造計算による物性

XLogP: 3.8
極性表面積: 78.4 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: 19
形式電荷: 0
複雑度: 342

物理化学的性質

融点: 237 °C · 237 °C
沸点: 413.2 · 413.2±55.0 °C(Predicted)
比重(密度): 1.438 · 1.438±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 2.26 · 2.26±0.37(Predicted)
色: ホワイトからオフホワイト
InChI: 1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N
SMILES: Cc1nc(sc1C(O)=O)-c2ccc(cc2)C(F)(F)F
CAS データベース: 144059 · 144059-86-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
hs_code: 2934100090
risk_code: 20/21/22-36/37/38-25
hazard_code: Xi,T
hazard_note: Irritant/Stench
safety_code: 22-36/37/39-37/39-26-45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects