2-(トリフルオロメチル)-1H-インドール

2-(trifluoromethyl)-1H-indole

HCID 10932124

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 51310-54-4
標準SMILES: FC(F)(F)c1cc2ccccc2[nH]1
InChIKey: QFHVHZJGQWMBTE-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: 2-(trifluoromethyl)-1H-indole
IUPAC: 2-(trifluoromethyl)-1H-indole
現地名: 2-(トリフルオロメチル)-1H-インドール
英語名: 2-Trifluoromethylindole
分子式: C9H6F3N
分子量: 185.15

名称と別名

2-(trifluoromethyl)-1H-indole51310-54-4DTXSID60448762RefChem:254895DTXCID603995832-TRIFLUOROMETHYLINDOLEMFCD049721042-(Trifluoromethyl)indole2-Trifluoromethyl-1H-indole1H-Indole, 2-(trifluoromethyl)-SCHEMBL30145SCHEMBL324144

名称をさらに表示

2-(トリフルオロメチル)-1H-インドール2-(Trifluoromethyl)indole 97%1 H-INDOLE, 2-(TRIFLUOROMETHYL)

2-trifluoromethyl-(1H)-indoleSCHEMBL9797375SCHEMBL28787328SCHEMBL300635222-(Trifluoromethyl)indole, 97%AKOS005256037CS-W016961AC-22694

データベース識別子

CAS: 51310-54-4
PubChem CID: 10932124
DTXSID: DTXSID60448762
EC Number: 803-765-6
Nikkaji: J703.441E

物性

構造計算による物性

XLogP: 3
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: 106 · 106-110°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: Inert atmosphere,Room Temperature
酸解離定数(Pka): 14.62 · 14.62±0.30(Predicted)
外見: solid
色: Off-white
InChI: 1S/C9H6F3N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h1-5,13H
InChIKey: QFHVHZJGQWMBTE-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cc2ccccc2[nH]1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic 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 38 reports by companies from 1 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. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects