3'-ヒドロキシプロピオフェノン

3'-Hydroxypropiophenone

HCID 83141CAS 13103-80-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(=O)c1cccc(O)c1
InChIKey: YXOGDBMOFMQLEU-UHFFFAOYSA-N
分子式: C9H10O2
平均分子量: 150.17 g/mol
単同位体質量: 150.06807956

名称と識別子

優先名称: 3'-Hydroxypropiophenone
IUPAC: 1-(3-hydroxyphenyl)propan-1-one
現地名: 3'-ヒドロキシプロピオフェノン
英語名: 3'-Hydroxypropiophenone
分子式: C9H10O2
分子量: 150.17

名称と別名

3'-Hydroxypropiophenone1-(3-hydroxyphenyl)propan-1-one13103-80-51-Propanone, 1-(3-hydroxyphenyl)-A3VUA549F9(3-hydroxyphenyl)propan-1-oneEINECS 236-027-1NSC-63366DTXSID60156855NSC 63366RefChem:90437DTXCID0079346

名称をさらに表示

3'-ヒドロキシプロピオフェノン3′‐ヒドロキシプロピオフェノン1-(3-ヒドロキシフェニル)プロパン-1-オン3′-ヒドロキシプロピオフェノンEphedrine Impurity 73-HYDROXY PROPIOPHENONE3'-Hydroxypropiophenone, 98%1-Propanone,1-(3-hydroxyphenyl)-Metaramine bitartrate Impurity 44Metaraminol bitartrate Impurity 44Metaraminol Bitartrate Impurity 13

236-027-11-(3-Hydroxyphenyl)-1-propanoneMFCD034285143/'-HydroxypropiophenoneMetaraminol Impurity 10NSC633661-?(3-?Hydroxyphenyl)?-?1-?propanone1-(3-hydroxy-phenyl)-propan-1-one

データベース識別子

CAS: 13103-80-5
PubChem CID: 83141
DTXSID: DTXSID60156855
ChEMBL: CHEMBL457730
UNII: A3VUA549F9
EC Number: 236-027-1
Nikkaji: J317.810B

物性

構造計算による物性

XLogP: 1.9
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 142

物理化学的性質

融点: 82 °C · 82 °C
沸点: 288.9 · 288.9±23.0 °C(Predicted)
比重(密度): 1.104 · 1.104±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: Solid
酸解離定数(Pka): 9.09 · 9.09±0.10(Predicted)
色: Off-White to Beige
InChI: InChI=1S/C9H10O2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKey: YXOGDBMOFMQLEU-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(O)=C1)(=O)CC
CAS データベース: 13103 · 13103-80-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): 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 3 reports by companies from 3 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 (33.3%)

安全データ

hs_code: 2914500090
risk_code: 36/37/38
safety_code: 26-36/37/39

化学と産業

応用分野

使用1-(3-Hydroxyphenyl)-1-propanone is a reactant used to synthesize tricyclic fused pyridines, a family of alkaloids with antimalarial activity.

調製方法 · 1 件

製造方法Preparation by diazotization of m-aminopropiophenone, followed by decomposition of the diazonium salt obtained, (71%) Also obtained by saponification of 3-acetoxypropiophenone (b.p.2 127–128°) with refluxing 10% sodium hydroxide for 2–3 h (83%) Also obtained by reductive deamination of 2-amino-5-hydroxypropiophenone (diazotization, followed by decomposition of the diazonium salt formed with copper powder in ethanol) Also obtained by reaction of ethylmagnesium bromide with 3-hydroxy-N, N-diethylbenzamide in refluxing n-butyl ether for 4 h (75%) Also obtained by treatment of 3-methoxypropiophenone (b.p.0.05 70–76°) with pyridinium chloride at 210° for 30 min (85%) Also obtained by treatment of 1-hydroxy-1-(3-hydroxyphenyl)propane (m.p. 105–107°) with DDQ in dioxane for 72 h (97%).

上流・下流製品情報

上流原料

3'-メトキシプロピオフェノン塩酸塩化アルミニウム(III)

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