2,5-ジメチル-1H-インドール

2,5-Dimethyl-1H-indole

HCID 70965CAS 1196-79-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc2[nH]c(C)cc2c1
InChIKey: ZFLFWZRPMDXJCW-UHFFFAOYSA-N
分子式: C10H11N
平均分子量: 145.2 g/mol
単同位体質量: 145.08914935

名称と識別子

優先名称: 2,5-Dimethyl-1H-indole
IUPAC: 2,5-dimethyl-1H-indole
現地名: 2,5-ジメチル-1H-インドール
英語名: 2,5-Dimethylindole
分子式: C10H11N
分子量: 145.2

名称と別名

2,5-Dimethyl-1H-indole2,5-Dimethylindole1196-79-8ETU94V283MEINECS 214-816-1DTXSID30152521RefChem:444510DTXCID1075012214-816-11H-Indole, 2,5-dimethyl-Indole, 2,5-dimethyl-MFCD00005621

名称をさらに表示

2,5-ジメチル-1H-インドール2,5-ジメチルインドール2,5-Dimethylindole>Indole, 2,5-dimethyl-2,5-Dimethylindole 97%2,5-Dimethylindole,97%8. 2,5-Dimethylindole -

UNII-ETU94V283M2,5-dimethyl indoleSCHEMBL755812,5-Dimethyl-1H-indole #BIDD:GT02992,5-Dimethyl-Indole2,5-Dimethylindole, 97%orb3030183

データベース識別子

CAS: 1196-79-8
PubChem CID: 70965
DTXSID: DTXSID30152521
UNII: ETU94V283M
EC Number: 214-816-1
Nikkaji: J45.615B

物性

構造計算による物性

XLogP: 2.9
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: 0
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 144

実験および物理化学的性質

LogP3.02

物理化学的性質

融点: 112 · 112-113 °C (lit.)
沸点: 254.33 °C · 254.33°C (rough estimate)
比重(密度): 1.0353 · 1.0353 (rough estimate)
屈折率: 1.5 · 1.5000 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: 個体
酸解離定数(Pka): 17.75 · 17.75±0.30(Predicted)
色: オフホワイトから淡いピンクまたはライトブラウン
InChI: 1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3
InChIKey: ZFLFWZRPMDXJCW-UHFFFAOYSA-N
SMILES: Cc1ccc2[nH]c(C)cc2c1
CAS データベース: 1196 · 1196-79-8(CAS DataBase Reference)
NISTの化学物質情報: 1 H-indole, · 1H-indole, 2,5-dimethyl-(1196-79-8)

化学的性質

化学的特性Off-white to pale pink or light brown solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 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: 29339900
risk_code: 37/38-41
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-39
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Reactant in stereoselective preparation of substituted indoles via rhodium-catalyzed enantioselective coupling reaction of indoles with diazo compoundsReactant in stereoselective synthesis of indolines via palladium-catalyzed asymmetric hydrogenation of unprotected indolesReactant in enantioselective synthesis of fluorene derivatives via Friedel-Crafts reactionsReactant in preparation of bis-indolyldihydroxybenzoquinones by addition indoles to dichlorobenzoquinone promoted by Bronsted acidReactant in reaction with hydroxypyrazolines