5'-Bromo-2'-hydroxyacetophenone (HCID 95991)

名称と識別子

優先名称: 5'-Bromo-2'-hydroxyacetophenone
IUPAC: 1-(5-bromo-2-hydroxyphenyl)ethanone
現地名: 5'-ブロモ-2'-ヒドロキシアセトフェノン
英語名: 5-Bromo-2-hydroxyacetophenone
分子式: C8H7BrO2
分子量: 215.04

名称と別名

1450-75-51-(5-Bromo-2-hydroxyphenyl)ethanone5'-Bromo-2'-hydroxyacetophenone2-Acetyl-4-bromophenolEthanone, 1-(5-bromo-2-hydroxyphenyl)-2'-Hydroxy-5'-bromoacetophenoneBRN 20451404-08-00-00328 (Beilstein Handbook Reference)DTXSID50162864NSC 466211-[5-Bromo-2-hydroxyphenyl]ethanoneRefChem:100759

名称をさらに表示

5'-ブロモ-2'-ヒドロキシアセトフェノン5'-ブロモ-2'-ヒドロキシアセトフェノン臭化物2-アセチル-4-ブロモフェノール5′‐ブロモ‐2′‐ヒドロキシアセトフェノン1-(5-ブロモ-2-ヒドロキシフェニル)エタノン5′-ブロモ-2′-ヒドロキシアセトフェノン2′-ヒドロキシ-5′-ブロモアセトフェノン1-(5-ブロモ-2-ヒドロキシフェニル)エタン-1-オン1-(3-broMophenyl)-2-hydroxyethan-1-oneAKOS BBS-000066225-BroMo-2-hydroxyace5-Bromo-2-hydroxyacetophe5-Methyl-6-Hydroxysalicylate5’-bromo-2’-hydroxy-acetophenon2’-hydroxy-5’-bromoacetophenone

DTXCID2085355Acetophenone, 5'-bromo-2'-hydroxy-(6CI,7CI,8CI)604-457-2InChI=1/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H5-bromo-2-hydroxyacetophenone1-(5-bromo-2-hydroxyphenyl)ethan-1-oneMFCD001918502-hydroxy-5-bromoacetophenone

データベース識別子

CAS: 1450-75-5
PubChem CID: 95991
DTXSID: DTXSID50162864
ChEMBL: CHEMBL4469150
EC Number: 604-457-2
Nikkaji: J1.296.783G

物性

構造計算による物性

XLogP: 2.7
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: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 58 · 58-61 °C(lit.)
沸点: 135 · 135-143 °C(Press: 16 Torr)
比重(密度): 1.586 · 1.586±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルムに可溶
酸解離定数(Pka): 9.59 · 9.59±0.18(Predicted)
外見: 個体
色: 白色～淡黄色
InChI: InChI=1S/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
InChIKey: HQCCNFFIOWYINW-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(Br)=CC=C1O)C
LogP: 3.11 · 3.110 (est)

化学的性質

化学的特性White to pale yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: KM5556350
毒性: mouse,LD50,intraperitoneal,> 1gm/kg (1000mg/kg),Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 20, Pg. 480, 1981.
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用5-Bromo-2-hydroxyacetophenone (5-Bromo-2-hydroxyacetophenone) may be used in ligand in the preparation of tetrahedral metallocene complexes containing vanadium(IV), synthesis of {2-[1-(5-bromo-2-oxidophenyl) ethylidene] benzohydrazidato (2-)} tris(pyridine) nickel(II)] pyridine solvate, synthesis of N-[1-(5-bromo-2-hydroxyphenyl)ethylidene]-3,4,5-trihydroxybenzohydrazide dimethyl sulfoxide solvate trihydrate, preparation of 6-bromochromen-4-one.