CAS 1201-38-3 2',5'-Dimethoxyacetophenone (HCID 70991)

名称と識別子

優先名称: 2',5'-Dimethoxyacetophenone
IUPAC: 1-(2,5-dimethoxyphenyl)ethanone
現地名: 2',5'-ジメトキシアセトフェノン
英語名: 2',5'-Dimethoxyacetophenone
分子式: C10H12O3
分子量: 180.2

名称と別名

2',5'-Dimethoxyacetophenone1201-38-31-(2,5-Dimethoxyphenyl)ethanoneEthanone, 1-(2,5-dimethoxyphenyl)-Acetophenone, 2',5'-dimethoxy-Y79C66POM1EINECS 214-858-0NSC 62094NSC-62094DTXSID0061618METHYL 2,5-DIMETHOXYPHENYL KETONERefChem:439469

名称をさらに表示

2',5'-ジメトキシアセトフェノン2’,5’-ジメトキシアセトフェノン2′,5′‐ジメトキシアセトフェノン2,5-ジメトキシアセトフェノン2′,5′-ジメトキシアセトフェノンAKOS BBS-000043262',5'-DimethoxyacetoMethoxamine Impurity 192'5'-Dimethoxyacetopheone2,5-DIMETHOXYACETOPHENONEN2,5-Dimethoxy acetonphenoneMethoxamine Impurity 8 HCl

DTXCID3033561Acetophenone, 2',5'-dimethoxy-(8CI)214-858-02,5-Dimethoxyacetophenone1-(2,5-dimethoxyphenyl)ethan-1-oneMFCD000087281-acetyl-2,5-dimethoxybenzene2-Acetyl-1,4-dimethoxybenzene

データベース識別子

CAS: 1201-38-3
PubChem CID: 70991
DTXSID: DTXSID0061618
UNII: Y79C66POM1
EC Number: 214-858-0
Nikkaji: J80.091K

物性

構造計算による物性

XLogP: 1.8
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 179

実験および物理化学的性質

Kovats Retention Index1514.6

物理化学的性質

融点: 18 · 18-20 °C(lit.)
沸点: 155 · 155-158 °C11 mm Hg(lit.)
比重(密度): 1.139 g/mL · 1.139 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5441(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール（微量）
外見: 液体
色: クリアイエローからグリーンイエロー
BRN: 2047423 · 2047423
InChI: 1S/C10H12O3/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-6H,1-3H3
InChIKey: FAXUIYJKGGUCBO-UHFFFAOYSA-N
SMILES: COc1ccc(OC)c(c1)C(C)=O
LogP: 2.125 · 2.125 (est)
CAS データベース: 1201 · 1201-38-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · Ethanone, 1-(2,5-dimethoxyphenyl)-(1201-38-3)
EPAの化学物質情報: 1 · Ethanone, 1-(2,5-dimethoxyphenyl)- (1201-38-3)

化学的性質

化学的特性clear yellow to green-yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (66.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 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

Regulatory InformationStatus: Active Update: 15-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33194

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2 (100%)；STOT SE 3 (33.3%)；Aquatic Chronic 3 (66.7%)

法規制情報

Regulatory InformationStatus: Active Update: 15-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33194

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29145090
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationEthanone, 1-(2,5-dimethoxyphenyl)-: INACTIVE

応用分野 · 1 件

使用2',5'-Dimethoxyacetophenone is a useful building block which has been used in the preparation of pyridine and thieno[2,3-b] pyridine derivatives as anticancer PIM-1 kinase inhibitors, and in the synthesis of anti-cancer and apoptosis-inducing agents.

調製方法

製造方法2',5'-Dimethoxyacetophenone is obtained by reaction of dimethyl sulfate with quinacetophenone in the presence of 10% aqueous sodium hydroxide.

上流・下流製品情報

上流原料

1-(2,5-ジメトキシフェニル)エタノールアセチルクロリド無水酢酸 5-ビニル-o,o′-ビス(メトキシ)ヒドロキノン 1,4-ジメトキシベンゼントルエン酸素

下流製品

2,5-ジメトキシフェニル酢酸 2-Propen-1-one, 3-(4-chlorophenyl)-1-(2,5-dimethoxyphenyl)-1-(2,5-Dimethoxy-phenyl)-ethylamine (2E)-3-(3-クロロフェニル)-1-(2,5-ジメトキシフェニル)プロプ-2-エン-1-オン 3-( 2,5-dimethowy-phenyl)-3-oxo-propionic acid ethyl ester Benzenemethanamine, 2,5-dimethoxy-α-methyl-, (αS)-

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化合物ノート

読み込み中…

2',5'-ジメトキシアセトフェノン

基本情報