1-(2,5-ジヒドロキシフェニル)-1-プロパノン

2',5'-Dihydroxypropiophenone

HCID 70312CAS 938-46-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(=O)c1cc(O)ccc1O
InChIKey: CFQYIIXIHXUPQT-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',5'-Dihydroxypropiophenone
IUPAC: 1-(2,5-dihydroxyphenyl)propan-1-one
現地名: 1-(2,5-ジヒドロキシフェニル)-1-プロパノン
英語名: 2',5'-Dihydroxypropiophenone
分子式: C9H10O3
分子量: 166.17

名称と別名

2',5'-Dihydroxypropiophenone938-46-51-Propanone, 1-(2,5-dihydroxyphenyl)-Propiophenone, 2',5'-dihydroxy-EINECS 213-343-8MZ5ZW5SJ67NSC 87567BRN 1938824NSC-875671-(2,5-Dihydroxyphenyl)-1-propanoneDTXSID60239657RefChem:439467

名称をさらに表示

2',5'-ジヒドロキシプロピオフェノン1-(2,5-ジヒドロキシフェニル)プロパン-1-オン1-(2,5-ジヒドロキシフェニル)-1-プロパノン2′,5′-ジヒドロキシプロピオフェノン2,5-ジヒドロキシプロピオフェノン2-PROPIONYLHYDROQUINONEMethoxamine Impurity 22Methoxamine Impurity 11 HCl2’,5’-dihydroxy-propiophenon2',5'-Dihydroxypropiophenone,98%

DTXCID101621481-Propanone, 1-(2,5-dihydroxyphenyl)-(9CI)213-343-81-(2,5-dihydroxyphenyl)propan-1-one2,5-DihydroxypropiophenoneMFCD00016465NSC87567Methoxamine Impurity 13

データベース識別子

CAS: 938-46-5
PubChem CID: 70312
DTXSID: DTXSID60239657
UNII: MZ5ZW5SJ67
EC Number: 213-343-8
Nikkaji: J51.109I

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 · 95-99 °C
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)
酸解離定数(Pka): 8.96 · 8.96±0.48(Predicted)
BRN: 1938824 · 1938824
CAS データベース: 938 · 938-46-5(CAS DataBase Reference)

化学的性質

化学的特性yellowish crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 45 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 CategoriesAcute Tox. 4 (91.1%)

安全データ

rtecs: UH0420000
hs_code: 2914310000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

化学と産業

調製方法 · 1 件

製造方法Preparation by Fries rearrangement of quinol dipropionate (hydroquinone dipropionate),with aluminium chloride without solvent at 130–140° for 4 h (75%), at 142° for 30 min (80%), at 160–165° for 3 h (good yields) or at 190–200° for 90 min (60%) by using various quantities of aluminium chloride at 180° for 2 h (to see below) with aluminium chloride (2 equiv) in nitromethane at 20° for a week (7%) or in nitrobenzene (24%) with boron trifluoride complex (BF 3-OBu2) at reflux for 1 h (42%) by using titanium tetrachloride (2 equiv) at 130° for 2 h gave only 6% yield Also obtained by treatment ofhydroquinone dipropionate with aluminium chloride in the presence of hyd- roquinone (61%) 2-hydroxy-5-(propionyloxy)propiophenone with aluminium chloride (5 equiv) at 180° for 30 min in the presence of hydroquinone (57%) Also obtained by acylation of hydroquinone with propionic acidin the presence of boron trifluoride in ethylene dichloride at 50–55° (59%) , in tetrachloroethane at 90–95° for 5 h (70%) or at 50° for 4 h (70%) or without solvent (67%) at 80° for 2 h (54%) or at 125° for 2 h (71%) in the presence of zinc chloride at 190° few min (Nencki reaction) in the presence of 70% perchloric acid at reflux for 1 h (12%) Also obtained by Friedel–Crafts acylation of hydroquinone with propionyl chlo-ride in nitrobenzene in the presence of aluminium chloride (40%) Also obtained from 2-hydroxy-5-(propionyloxy)propiophenone; the ester group elimination on hydrolysis with 85% sulfuric acid at r.t. or by treatment with by aluminium chloride Also obtained by reaction of benzoquinone (2.5 equiv) with 2-oxobutanoic acid in aqueous acetonitrile or an acetonitrile/methylene chloride mixture (91%).