1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one (HCID 69714)

名称と識別子

優先名称: 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
IUPAC: 1-(2-hydroxy-5-methoxyphenyl)ethanone
現地名: 2'-ヒドロキシ-5'-メトキシアセトフェノン
英語名: 2'-Hydroxy-5'-methoxyacetophenone
分子式: C9H10O3
分子量: 166.17

名称と別名

2'-Hydroxy-5'-methoxyacetophenone1-(2-Hydroxy-5-methoxyphenyl)ethanone1-(2-Hydroxy-5-methoxyphenyl)ethan-1-oneEthanone, 1-(2-hydroxy-5-methoxyphenyl)-EINECS 211-882-3AI3-26008DTXSID40220765NSC 338218RefChem:4222072'Hydroxy5'methoxyacetophenoneDTXCID701432561(2Hydroxy5methoxyphenyl)ethan1one

名称をさらに表示

2'-ヒドロキシ-5'-メトキシアセトフェノン1-(2-ヒドロキシ-5-メトキシフェニル)エタノン5'-メトキシ-2'-ヒドロキシアセトフェノン2-アセチル-4-メトキシフェノール5′-メトキシ-2′-ヒドロキシアセトフェノン1-(2-ヒドロキシ-5-メトキシフェニル)エタン-1-オン2′-ヒドロキシ-5′-メトキシアセトフェノン2'-HydroASISCHEM D38760sulfosulfamic acid2'-Hydroxy-5'-methoxyacetophene

Ethanone, 1(2hydroxy5methoxyphenyl)211-882-3705-15-72-Hydroxy-5-methoxyacetophenoneMFCD000087315-Methoxy-2-hydroxyacetophenoneAcetophenone, 2'-hydroxy-5'-methoxy-1-(2-hydroxy-5-methoxy-phenyl)-ethanone

データベース識別子

CAS: 705-15-7
PubChem CID: 69714
DTXSID: DTXSID40220765
ChEMBL: CHEMBL5266130
EC Number: 211-882-3
Nikkaji: J47.693E

物性

構造計算による物性

XLogP: 2
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 167

実験および物理化学的性質

Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]

Kovats Retention Index · 2 件

1416

1422.3；1461.3

物理化学的性質

融点: 52 °C · 52 °C(lit.)
沸点: 254.38 °C · 254.38°C (rough estimate)
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
外見: 結晶性粉末
酸解離定数(Pka): 10.65 · 10.65±0.18(Predicted)
色: 黄色
臭い (Odor): Aromatic, somewhat medicinal, warm, woody -the herbaceous odour of good tenacity.
BRN: 1239364 · 1239364
InChI: 1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
InChIKey: MLIBGOFSXXWRIY-UHFFFAOYSA-N
SMILES: COc1ccc(O)c(c1)C(C)=O
CAS データベース: 705 · 705-15-7(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-(705-15-7)

化学的性質

化学的特性yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Acetophenone.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2 (16.7%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
hs_code: 29145090
risk_code: 37/38-41-36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-22
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 · 3 件

用途有機合成原料。

使用2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols. 2-Hydroxy-5-methoxyacetophenone is also used to prepare substituted chromanone and chromone derivatives as sirtuin 2-selective inhibitors.

一般的な説明2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols.

調製方法

製造方法reparation by reaction of dimethyl sulfate on 2,5-dihydroxyacetophenone, with potassium carbonate in acetone at r.t. (74%) ; with aqueous sodium hydroxide solution at reflux (35%).