CAS 172217-02-6 7-(Trifluoromethyl)-1H-indole (HCID 10419882)

基本情報

CAS: 172217-02-6
標準SMILES: FC(F)(F)c1cccc2cc[nH]c12
InChIKey: VRAYAPZSEPNOTI-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: 7-(Trifluoromethyl)-1H-indole
IUPAC: 7-(trifluoromethyl)-1H-indole
現地名: 7-(トリフルオロメチル)-1H-インドール
英語名: 7-(trifluoromethyl)-1H-indole
分子式: C9H6F3N
分子量: 185.15

名称と別名

7-(trifluoromethyl)-1H-indole172217-02-6DTXSID00439558RefChem:105752DTXCID30390380865-164-57-trifluoromethyl-1H-indole7-(Trifluoromethyl)indoleMFCD09954769SCHEMBL593971AKOS006312264CS-W005730

名称をさらに表示

7-(トリフルオロメチル)-1H-インドール7-(Trifluoromethyl)1H-Indole, 7-(trifluoromethyl)-

SB34232DS-17672SY033205EN300-188856F15639Z1198266436A881889SCHEMBL443284

データベース識別子

CAS: 172217-02-6
PubChem CID: 10419882
DTXSID: DTXSID00439558
EC Number: 865-164-5
Nikkaji: J1.198.317K

物性

構造計算による物性

XLogP: 3.1
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

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: Sealed in dry,Room Temperature
酸解離定数(Pka): 15.16 · 15.16±0.30(Predicted)
InChI: InChI=1S/C9H6F3N/c10-9(11,12)7-3-1-2-6-4-5-13-8(6)7/h1-5,13H
InChIKey: VRAYAPZSEPNOTI-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2C(F)(F)F)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning 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+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.