2',4'-ジヒドロキシプロピオフェノン

2',4'-Dihydroxypropiophenone

HCID 79856CAS 5792-36-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(=O)c1ccc(O)cc1O
InChIKey: LLBBBYLDTDJMNU-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol
単同位体質量: 166.06299418

名称と識別子

優先名称: 2',4'-Dihydroxypropiophenone
IUPAC: 1-(2,4-dihydroxyphenyl)propan-1-one
現地名: 2',4'-ジヒドロキシプロピオフェノン
英語名: 2',4'-Dihydroxypropiophenone
分子式: C9H10O3
分子量: 166.17

名称と別名

2',4'-Dihydroxypropiophenone5792-36-9DTXSID90206630EINECS 227-329-4NSC 34096RefChem:439428DTXCID20129121227-329-41-(2,4-dihydroxyphenyl)propan-1-one2,4-Dihydroxypropiophenone4-Propionylresorcinolrespropiophenone

名称をさらに表示

2',4'-ジヒドロキシプロピオフェノン4-プロピオニルレソルシノール1-(2,4-ジヒドロキシフェニル)-1-プロパノン2′,4′-ジヒドロキシプロピオフェノン2,4-ジヒドロキシフェニルエチルケトン1-(2,4-ジヒドロキシフェニル)プロパン-1-オンLABOTEST-BB LT002612982,4- Dihydroxy benzaidehyde2',4'-Dihydroxypropiophenone>ETHYL 2,4-DIHYDROXYPHENYL KETONE2',4'-Dihydroxypropiophenone,99%

1-(2,4-Dihydroxyphenyl)-1-propanoneMFCD000022801-Propanone, 1-(2,4-dihydroxyphenyl)-1-(2,4-Dihydroxy-Phenyl)-Propan-1-One2,4-Dihydroxyphenyl Ethyl Ketone2',4'-Dihydroxypropiophenone, 99%NSC-340961-(2,4-Dihydroxyphenyl)-1-propanone #

データベース識別子

CAS: 5792-36-9
PubChem CID: 79856
DTXSID: DTXSID90206630
ChEMBL: CHEMBL539379
UNII: UXV5BK8TF2
EC Number: 227-329-4、918-482-4
Nikkaji: J218.052I

物性

構造計算による物性

XLogP: 2.2
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: 2
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 95 · 95-98 °C(lit.)
沸点: 178 °C · 178 °C / 7mmHg
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: 1.526 · 1.5260 (estimate)
貯蔵温度: RT, stored under nitrogen
外見: powder to crystal
酸解離定数(Pka): 8.03 · 8.03±0.40(Predicted)
色: Light yellow to Yellow to Orange
BRN: 1238635 · 1238635
化粧品成分の機能: 抗酸化物質
InChIKey: LLBBBYLDTDJMNU-UHFFFAOYSA-N
CAS データベース: 5792 · 5792-36-9(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystals or crystalline powder

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 44 reports by companies from 4 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: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25

化学と産業

応用分野

用途有機合成原料。

調製方法 · 1 件

製造方法Preparation by reaction of propionic acid with resorcinol,in the presence of zinc chloride (Nencki reaction), at reflux (160–165°) for 15 min, at 150° for 20 min in the presence of boron trifluoride for 2 h at 70° (79%), at 80° (67%) or at 105–108° for 15 min (71%) in the presence of polyphosphoric acid for 10–20 min in a boiling water bath (65%) in the presence of 70% perchloric acid at reflux for 30 min (70%) in the presence of Amberlite IR-120 (cation exchange resin sulfonic acid type) at 160° for 2–3 h (76%) Preparation by reaction of propionitrile with resorcinol (Hoesch reaction) (75%) (65%) (46%)(35%) Preparation by reaction of propionic anhydride with resorcinolin the presence of Amberlite IR-120 (cation exchange resin sulfonic acid type) at 160° for 2–3 h (82%) in the presence of concentrated sulfuric acid (small drops) at 130° for some min (60%)Also obtained by Fries rearrangement of resorcinol dipropionatewith aluminium chloride at 180–185° for 90 min (25%) with boron trifluoride, in the presence of resorcinol, at 75° for 1 h (83%) Also obtained by reaction of ethylmagnesium bromide with 2,4-dihydroxy-N, N-diethylbenzamide in refluxing benzene (12%).