6-フルオロインドール

6-Fluoroindole

HCID 351278

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 399-51-9
標準SMILES: Fc1ccc2cc[nH]c2c1
InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N
分子式: C8H6FN
平均分子量: 135.14 g/mol
単同位体質量: 135.04842741

名称と識別子

優先名称: 6-Fluoroindole
IUPAC: 6-fluoro-1H-indole
現地名: 6-フルオロインドール
英語名: 6-Fluoroindole
分子式: C8H6FN
分子量: 135.14

名称と別名

6-FluoroindoleDTXSID10325857RefChem:543248DTXCID30276973700-113-16-fluoro-1H-indole399-51-91H-indole, 6-fluoro-MFCD000569336-fluoro indole6-fluoroindolNSC520436

名称をさらに表示

6-フルオロインドール6‐フルオロインドール6-フルオロ-1H-インドール6-FLuoroindoL6-Fluro-1H-indoleBUTTPARK 24\07-346-Fluoroindole98%6-Fluoroindole>6-Fluoroindole 98%

CHEMBL107324CS-W002271NSC-520436F0352EN300-393936-fluoro-indoleAM971NSC 520436

データベース識別子

CAS: 399-51-9
PubChem CID: 351278
DTXSID: DTXSID10325857
ChEMBL: CHEMBL107324
EC Number: 700-113-1
Nikkaji: J909.706F

物性

構造計算による物性

XLogP: 2.7
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: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 126

物理化学的性質

融点: 72 · 72-76 °C (lit.)
沸点: 230 °C · 230°C (rough estimate)
比重(密度): 1.1203 · 1.1203 (estimate)
闪点: 110 ° · >110°
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 16.4 · 16.40±0.30(Predicted)
色: ベージュブラウン
水溶解度: 不溶性
BRN: 112192 · 112192
InChI: InChI=1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(F)=C2)C=C1
CAS データベース: 399 · 399-51-9(CAS DataBase Reference)

化学的性質

化学的特性beige-brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 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 CategoriesSkin Irrit. 2 (100%)

安全データ

F: 10
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用6-Fluoroindole acts as a reagent in the synthesis of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, which acts as a potential anticancer immunomodulator. It is also employed as an antifungal and antibacterial agent. Further, it serves as a potent selective serotonin reuptake inhibitor. In addition to this, it is used as a inhibitor of HIV-1 attachment.

一般的な説明6-Fluoroindole is a halogen substituted indole. Experimental ionization potential of 6-fluoroindole has been evaluated. Preparation of 6-fluoroindole via nitration of indoline has been reported.