基本情報
- 標準SMILES
CCC(=O)c1ccc(O)c(O)c1- InChIKey
HNWIHBDMOYWCGX-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
- 3',4'-Dihydroxypropiophenone
- IUPAC
- 1-(3,4-dihydroxyphenyl)propan-1-one
- 現地名
- 1-(3,4-ジヒドロキシフェニル)-1-プロパノン
- 英語名
- 3',4'-Dihydroxypropiophenone
- 分子式
- C9H10O3
- 分子量
- 166.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
7451-98-1- PubChem CID
- 96267
- DTXSID
DTXSID60225510- UNII
- BE96OIR5U0
- EC Number
- 678-938-0
- Nikkaji
- J51.110B
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 57.5 Ų
- 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
- 145 · 145-146°C
- 沸点
- 375.1 · 375.1±27.0 °C(Predicted)
- 比重(密度)
- 1.237 · 1.237±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 8.75 · 8.75±0.31(Predicted)
- InChI
- InChI=1S/C9H10O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,11-12H,2H2,1H3
- InChIKey
- HNWIHBDMOYWCGX-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(O)C(O)=C1)(=O)CC
- CAS データベース
- 7451 · 7451-98-1(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
安全データ
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
化学と産業
応用分野
使用It is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
調製方法
製造方法Obtained by Fries rearrangement of pyrocatechol dipropio-nate with aluminium chloride in chlorobenzene at 80° for 2 h (84%) or in nitrobenzene at 100° for 15 min;Obtained by Fries rearrangement of pyrocatechol dipropionate with aluminium chloride in the presence of pyrocatechol, in nitrobenzene at 80° for 1 h (37%) or in nitromethane at r.t. for 72 h (76%) Also obtained by Fries rearrangement of o-methoxyphenyl propionate (1 mol) by aluminium chloride (2 mol) without solvent at 140° for 2 h (51–55%) or in nitrobenzene at 80° for 30–60 min. A demethylation occurs during the reaction. Also obtained by acylation of pyrocatechol with propionic acidin the presence of boron trifluoride, at 150° for 2 h in a sealed tube (36%)in the presence of polyphosphoric acid for 15 min in a boiling water bath (12%) Preparation by demethylation of 4-hydroxy-3-methoxypropiophenone with refluxing pyridinium chloride for 10 min (80%) Also obtained when propiovanillone was heated with an alkali sulfide under conditions used in the kraft cooking process.
上流・下流製品情報
下流製品
サプライヤー31 社
関連反応
関連ノート
読み込み中…