2-クロロ-2',4'-ジヒドロキシアセトフェノン塩化物

2-Chloro-1-(2,4-dihydroxyphenyl)ethan-1-one

HCID 2384686

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 25015-92-3
標準SMILES: O=C(CCl)c1ccc(O)cc1O
InChIKey: PKYLMJSVVVYYRS-UHFFFAOYSA-N
分子式: C8H7ClO3
平均分子量: 186.59 g/mol
単同位体質量: 186.00837176

名称と識別子

優先名称: 2-Chloro-1-(2,4-dihydroxyphenyl)ethan-1-one
IUPAC: 2-chloro-1-(2,4-dihydroxyphenyl)ethanone
現地名: 2-クロロ-2',4'-ジヒドロキシアセトフェノン塩化物
英語名: 2-Chloro-2',4'-dihydroxyacetophenone
分子式: C8H7ClO3
分子量: 186.59

名称と別名

2-Chloro-1-(2,4-dihydroxyphenyl)ethan-1-oneRefChem:468297891-069-325015-92-32-chloro-1-(2,4-dihydroxyphenyl)ethanone2-Chloro-1-(2,4-dihydroxy-phenyl)-ethanoneEthanone, 2-chloro-1-(2,4-dihydroxyphenyl)-MFCD039647302-Chloro-1-(2,4-dihydroxyphenyl)-EthanoneNoradrenaline (Norepinephrine) Impurity 372-Chloro-2',4'-dihydroxyacetophenone1-(2,4-dihydroxyphenyl)-2-chloroethan-1-one

名称をさらに表示

2-クロロ-2',4'-ジヒドロキシアセトフェノン塩化物2-クロロ-2',4'-ジヒドロキシアセトフェノンAdrenaline Impurity 8Isoproterenol Impurity 4Isoprenaline Impurity 292-chloro-2-4-dihydroxyacetophenoneEpinephrine /Adrenaline Impurity 562-chloro-1-(2,4-dihydroxyphenyl)ethanon

4-(2-chloroacetyl)resorcinolEthanone,2-chloro-1-(2,4-dihydroxyphenyl)-2,4-Dihydroxyphenacyl chlorideSCHEMBL4828627SCHEMBL30269774DTXSID80368377PKYLMJSVVVYYRS-UHFFFAOYSA-NABA01592

データベース識別子

CAS: 25015-92-3
PubChem CID: 2384686
DTXSID: DTXSID80368377
EC Number: 891-069-3

物性

構造計算による物性

XLogP: 2.3
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: 172

物理化学的性質

融点: 130 · 130-132 ºC
沸点: 366.4 · 366.4±11.0 °C(Predicted)
比重(密度): 1.444 · 1.444
酸解離定数(Pka): 7.31 · 7.31±0.35(Predicted)
InChI: InChI=1S/C8H7ClO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
InChIKey: PKYLMJSVVVYYRS-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(O)C=C1O)CCl

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.