4-ヨード-2-メチルフェノール

4-Iodo-2-methylphenol

HCID 143713

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 60577-30-2
標準SMILES: Cc1cc(I)ccc1O
InChIKey: WSBDSSKIWDFOBQ-UHFFFAOYSA-N
分子式: C7H7IO
平均分子量: 234.03 g/mol
単同位体質量: 233.95416284

名称と識別子

優先名称: 4-Iodo-2-methylphenol
IUPAC: 4-iodo-2-methylphenol
現地名: 4-ヨード-2-メチルフェノール
英語名: 4-Iodo-2-methylphenol
分子式: C7H7IO
分子量: 234.03

名称と別名

4-Iodo-2-methylphenolRefChem:524182628-288-960577-30-2Phenol, 4-iodo-2-methyl-4-Iodo-o-cresolMFCD000750924-iodo-2-methyl-phenol2-hydroxy-5-iodotoluenePhenol, 2-methyl-4-iodoSCHEMBL172779AKOS005259802

名称をさらに表示

4-ヨード-2-メチルフェノール2-メチル-4-ヨードフェノールNISTC605773024-iodine-2-cresol4-Iodo-2-Methylphenol 97%

AS-57472SY041794CS-0130295D701292-methyl-4-iodophenol4-iodo-2-cresol2-methyl-4-iodopFT-0640703

データベース識別子

CAS: 60577-30-2
PubChem CID: 143713
DTXSID: DTXSID00209379
EC Number: 628-288-9
Nikkaji: J338.585J

物性

構造計算による物性

XLogP: 2.6
極性表面積: 20.2 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: 9
形式電荷: 0
複雑度: 94.9

物理化学的性質

融点: 67 · 67-68 °C(lit.)
沸点: 105 · 105-110 °C2 mm Hg(lit.)
比重(密度): 1.7904 · 1.7904 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 9.7 · 9.70±0.18(Predicted)
InChI: 1S/C7H7IO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey: WSBDSSKIWDFOBQ-UHFFFAOYSA-N
SMILES: Cc1cc(I)ccc1O

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 40 reports by companies from 3 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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

使用4-Iodo-2-methylphenol was used as starting reagent in the synthesis of an agonist for the peroxisome proliferator-activated receptor δ (PPARδ) GW501516, a potential antiobesity drug.

一般的な説明4-Iodo-2-methylphenol was prepared by direct iodination of 2-methylphenol in aqueous alcohol solvents by the action of a reagent prepared in situ from sodium hypochlorite and sodium iodide.