CAS 40786-69-4 2',4'-Dihydroxy-3'-propylacetophenone (HCID 2775198)

基本情報

CAS: 40786-69-4
標準SMILES: CCCc1c(O)ccc(C(C)=O)c1O
InChIKey: QGGRBWUQXAFYEC-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.09429431

名称と識別子

優先名称: 2',4'-Dihydroxy-3'-propylacetophenone
IUPAC: 1-(2,4-dihydroxy-3-propylphenyl)ethanone
現地名: 1-(2,4-ジヒドロキシ-3-プロピルフェニル)エタノン
英語名: 2',4'-Dihydroxy-3'-propylacetophenone
分子式: C11H14O3
分子量: 194.23

名称と別名

2',4'-DIHYDROXY-3'-PROPYLACETOPHENONERefChem:439424627-597-640786-69-41-(2,4-dihydroxy-3-propylphenyl)ethanone1-(2,4-Dihydroxy-3-propylphenyl)ethan-1-oneMFCD000686162,4-Dihydroxy-3-PropylacetophenoneEthanone, 1-(2,4-dihydroxy-3-propylphenyl)-1-[2,4-dihydroxy-3-propylphenyl)ethanoneEthanone,1-(2,4-dihydroxy-3-propylphenyl)-1-(2,4-dihydroxy-3-propyl-phenyl)ethanone

名称をさらに表示

1-(2,4-ジヒドロキシ-3-プロピルフェニル)エタノン2',4'-ジヒドロキシ-3'-プロピルアセトフェノン4-dihydroxy-3-propylphenyl)-Dihydroxy-3'-Propylacetophenone2',4'-Dihydroxy-3'-pyopylacetophene(2,4-Dihydroxy-3-n-propylphenyl)ethanone2,2-dihydroxy-1-(3-propylphenyl)ethanone2',4'-DIHYDROXY-3'-PROPYLACETOPHENONE, 9 9%

SCHEMBL480388SCHEMBL6932259SCHEMBL30736074DTXSID80379448QGGRBWUQXAFYEC-UHFFFAOYSA-N2',4'-dihydroxy-3'-propyl aceCS-M09272,4-di-hydroxy-3-propylacetophenone

データベース識別子

CAS: 40786-69-4
PubChem CID: 2775198
DTXSID: DTXSID80379448
EC Number: 627-597-6
Nikkaji: J282.497C

物性

構造計算による物性

XLogP: 2.8
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 203

物理化学的性質

融点: 124 · 124-127 °C (lit.)
沸点: 361 · 361.0±12.0 °C(Predicted)
比重(密度): 1.162 · 1.162±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 8.49 · 8.49±0.23(Predicted)
色: ライト・ブラウン
InChI: 1S/C11H14O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h5-6,13-14H,3-4H2,1-2H3
InChIKey: QGGRBWUQXAFYEC-UHFFFAOYSA-N
SMILES: CCCc1c(O)ccc(C(C)=O)c1O
CAS データベース: 40786 · 40786-69-4(CAS DataBase Reference)

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 39 reports by companies from 2 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: 2914500090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
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1-(2,4-Dihydroxy-3-propylphenyl)ethanone is a reactant used in the synthesis of 2’-hydroxychalcones which affect cell growth inihibition , initiates apoptosis in human tumor cell lines.