1H-Indole, 6-methyl- (HCID 137928)

概要

6-Methyl indole is a member of indoles.

名称と識別子

優先名称: 1H-Indole, 6-methyl-
IUPAC: 6-methyl-1H-indole
現地名: 6-メチルインドール
英語名: 6-Methylindole
分子式: C9H9N
分子量: 131.17

名称と別名

6-Methyl-1H-indole3420-02-81H-Indole, 6-methyl-6-Methyl-H-indoleQTM6OJZ56SDTXSID00187789RefChem:438697DTXCID10110280625-234-6InChI=1/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H6-Methylindole6-Methyl indole

名称をさらに表示

6-メチルインドール6-メチル-1H-インドール6‐メチルインドールCP085029-16-Methyindole6-MetlylindoleAKOS JY20828116-Methylindole>6-Methylindole,99%6-METHYLINDOLE 99%

MFCD00005682Indole, 6-methyl-6-Methylindole, 97%6-Methyl-1H-indole #AKOS004116725CS-W007349HY-W007349EN300-39430

データベース識別子

CAS: 3420-02-8
PubChem CID: 137928
DTXSID: DTXSID00187789
ChEBI: CHEBI:229031
UNII: QTM6OJZ56S
EC Number: 625-234-6
Nikkaji: J45.592J

物性

構造計算による物性

XLogP: 3.3
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: 0
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 122

物理化学的性質

融点: 29 · 29-32°C
沸点: 112 °C/5 · 112 °C/5 mmHg (lit.)
比重(密度): 1.059 g/mL · 1.059 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.607(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 17.36 · 17.36±0.30(Predicted)
外見: 融解後の液体
比重: 1.059 · 1.059
色: クリアイエロー～ライトブラウン
水溶解度: 水に不溶。
BRN: 109708 · 109708
InChI: 1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3
InChIKey: ONYNOPPOVKYGRS-UHFFFAOYSA-N
SMILES: Cc1ccc2cc[nH]c2c1
LogP: 2.6 · 2.600 (est)
CAS データベース: 3420 · 3420-02-8(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Indole, · 1H-Indole, 6-methyl-(3420-02-8)

化学的性質

化学的特性clear yellow to light brown liquid after melting

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 43 reports by companies from 6 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
ridadr: UN 3334
hs_code: 29339900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Light Sensitive/Irritant/Keep Cold
safety_code: 26-36
hazard_class: IRRITANT, LIGHT SENSITIVE
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 · 1 件

使用6-Methylindole was used in the synthesis of benz[c,d]indol-3(1H)-one derivatives. Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulatorsReactant for preparation of indole linked triazole derivatives as antifungal agentsReactant for preparation of N-β-D-xylosyl-indole derivatives as SGLT2 inhibitors for management of hyperglycemia in diabetesReactant for preparation of aminoguanidine derivatives of arylsulfonylacylindoles as antifungal agentsReactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitorsReactant for preparation of arylsulfonylacetylindoles as anti-HIV-1 agents