1-(3,4-ジヒドロキシフェニル)-1-プロパノン

3',4'-Dihydroxypropiophenone

HCID 96267CAS 7451-98-1

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

3',4'-Dihydroxypropiophenone7451-98-13,4-DihydroxypropiophenonePropiophenone, 3',4'-dihydroxy-1-(3,4-Dihydroxyphenyl)-1-propanoneBE96OIR5U0NSC 63842NSC-63842UNII-BE96OIR5U0DTXSID602255101,2-DIHYDROXY-4-PROPIONYLBENZENERefChem:198014
名称をさらに表示
1-(3,4-ジヒドロキシフェニル)-1-プロパノン3',4'-ジヒドロキシプロピオフェノン1-(3,4-ジヒドロキシフェニル)プロパン-1-オン3′,4′-ジヒドロキシプロピオフェノンDopamine Impurity3’,4’-dihydroxy-propiophenon3',4'-Dihydroxypropiophenone,98%1-(3,4-dihydroxyphenyl)-1-propanon1-Propanone,1-(3,4-dihydroxyphenyl)-
DTXCID90148001HNWIHBDMOYWCGX-UHFFFAOYSA-N1-(3,4-dihydroxyphenyl)propan-1-one1-Propanone, 1-(3,4-dihydroxyphenyl)-MFCD000164404-PropionylbrenzcatechinErlotinib Impurity 124NCIOpen2_000251

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

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

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 1 件

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.

サプライヤー31 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎(中国)化学有限公司400-6106006 · [email protected]

関連反応

4 件

関連ノート

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