5-(トリフルオロメチル)インドール

5-(trifluoromethyl)-1H-indole

HCID 2763075

ノート反応

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基本情報

CAS: 100846-24-0
標準SMILES: FC(F)(F)c1ccc2[nH]ccc2c1
InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
分子式: C9H6F3N
平均分子量: 185.15 g/mol
単同位体質量: 185.04523368

名称と識別子

優先名称: 5-(trifluoromethyl)-1H-indole
IUPAC: 5-(trifluoromethyl)-1H-indole
現地名: 5-(トリフルオロメチル)インドール
英語名: 5-(Trifluoromethyl)indole
分子式: C9H6F3N
分子量: 185.15

名称と別名

5-(trifluoromethyl)-1H-indoleRefChem:531745634-474-05-(TRIFLUOROMETHYL)INDOLE100846-24-05-Trifluoromethylindole1H-Indole, 5-(trifluoromethyl)-MFCD03095341SCHEMBL4389975-(Trifluoromethyl)indole, 97%DTXSID30376720CS-W008231

名称をさらに表示

5-(トリフルオロメチル)インドール5-(トリフルオロメチル)-1H-インドール5-(Trifluoromethyl)indole 97%5-TRIFLUOROMETHYL INDOLE ,98%1H-Indole,5-(trifluoroMethyl)-1H-INDOLE, 5-(TRIFLU OROMETHYL)- (9CI)Ethane,1-(2-bromoethoxy)-2-(5-methoxyethoxy)-

FS-3578SB152325-trifluoromethyl indoleJ-000232Z4451723645-Trifluoromethyl-1H-indole5-TrifluoromethylFT-0601320

データベース識別子

CAS: 100846-24-0
PubChem CID: 2763075
DTXSID: DTXSID30376720
EC Number: 634-474-0
Nikkaji: J1.198.319G

物性

構造計算による物性

XLogP: 3.2
極性表面積: 15.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 190

物理化学的性質

融点: 67 · 67-70 °C
沸点: 256.7 · 256.7±35.0 °C(Predicted)
比重(密度): 1.367 · 1.367±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 15.94 · 15.94±0.30(Predicted)
外見: powder
色: Yellow
InChI: 1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc2[nH]ccc2c1
CAS データベース: 100846 · 100846-24-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H300 (88.9%): Fatal if swallowed [Danger 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 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 45 reports by companies from 5 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 2 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933998090
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-36/37-45
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 1 件

使用In 3-Naphthylindole construction by rhodium (II)-catalyzed regioselective direct arylation of indoles with 1-diazonaphthalen-2-(1H)-ones treatment of 5-(trifluoromethyl)indole(1k) or 6-(trifluoromethyl)indole (1l) with 2a afforded the desired products 3k (86%)and 3l (86%).