5-フルオロ-2-メチルインドール

5-Fluoro-2-methylindole

HCID 2778715

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 399-72-4
標準SMILES: Cc1cc2cc(F)ccc2[nH]1
InChIKey: JJIUISYYTFDATN-UHFFFAOYSA-N
分子式: C9H8FN
平均分子量: 149.16 g/mol
単同位体質量: 149.06407748

名称と識別子

優先名称: 5-Fluoro-2-methylindole
IUPAC: 5-fluoro-2-methyl-1H-indole
現地名: 5-フルオロ-2-メチルインドール
英語名: 5-Fluoro-2-methylindole
分子式: C9H8FN
分子量: 149.16

名称と別名

5-Fluoro-2-methylindole399-72-45-fluoro-2-methyl-1H-indoleDTXSID30381091RefChem:535841DTXCID00332116609-764-51H-INDOLE, 5-FLUORO-2-METHYL-MFCD020936492-methyl-5-fluoroindole5-fluoro-2-methyl indole5-fluoro-2-methyl-indole

名称をさらに表示

5-フルオロ-2-メチルインドール5-フルオロ-2-メチル-1H-インドール5-Fluoro-2-methyl-1H-indole 97%

SCHEMBL12433KUC106615NKSC-09-215DSY020204A6672AM20050248FT-0602023SCHEMBL2073264

データベース識別子

CAS: 399-72-4
PubChem CID: 2778715
DTXSID: DTXSID30381091
EC Number: 609-764-5
Nikkaji: J3.660.199J

物性

構造計算による物性

XLogP: 2.1
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: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 148

物理化学的性質

融点: 98 · 98-101 °C (lit.)
沸点: 112 · 112-120C
比重(密度): 1.219 · 1.219±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 個体
酸解離定数(Pka): 16.73 · 16.73±0.30(Predicted)
色: Light yellow to Brown
InChI: InChI=1S/C9H8FN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
InChIKey: JJIUISYYTFDATN-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(F)C=C2)C=C1C
CAS データベース: 399 · 399-72-4(CAS DataBase Reference)

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 47 reports by companies from 7 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

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38-25
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36-45-36/37/39
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

説明5-Fluoro-2-methylindole is a chemical intermediate that can be used in the synthesis of other compounds. It is a versatile building block with many applications, such as being a useful intermediate for the synthesis of heterocyclic compounds. This compound reacts with aniline to form 2,6-diaminopyridine, which has been shown to have anti-inflammatory properties.

使用5-fluoro-2-methylindole was prepared via the Fischer indole synthesis and served as a key indole starting material for constructing a series of aminoalkylindole (AAI) derivatives[3].

一般的な説明5-Fluoro-2-methylindole (5-Fluoro-2-methyl-1H-indole) is a 5-substituted-2-methyl-1H-indole.