2-ブロモ-1-(3-ヒドロキシフェニル)エタノン

3-Hydroxyphenacyl bromide

HCID 6917206

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2491-37-4
標準SMILES: O=C(CBr)c1cccc(O)c1
InChIKey: IEPSGFQQGKPTPM-UHFFFAOYSA-N
分子式: C8H7BrO2
平均分子量: 215.04 g/mol
単同位体質量: 213.96294156

名称と識別子

優先名称: 3-Hydroxyphenacyl bromide
IUPAC: 2-bromo-1-(3-hydroxyphenyl)ethanone
現地名: 2-ブロモ-1-(3-ヒドロキシフェニル)エタノン
英語名: 2-Bromo-3′-hydroxyacetophenone
分子式: C8H7BrO2
分子量: 215.04

名称と別名

2-bromo-1-(3-hydroxyphenyl)ethanone3-Hydroxyphenacyl bromideRefChem:502584626-298-82491-37-42-Bromo-3'-hydroxyacetophenone2-Bromo-1-(3-hydroxyphenyl)ethan-1-one2-Bromo-3-HydroxyacetophenoneEthanone, 2-bromo-1-(3-hydroxyphenyl)-MFCD056643262-Bromo-3`-hydroxyacetophenoneSCHEMBL1361623

名称をさらに表示

2-ブロモ-1-(3-ヒドロキシフェニル)エタノン3-ヒドロキシフェナシルブロミド2-ブロモ-3'-ヒドロキシアセトフェノン2-ブロモ-3′-ヒドロキシアセトフェノンCarteolol Impurity 13Phenylephrine Impurity 643- (2-bromoacetyl) phenol2-Bromo-3’-hydroxyacetophenoneomega-Bromo-m-hydroxyacetophenoneEthanone,2-broMo-1-(3-hydroxyphenyl)-2-Bromo-3-Hydroxyacetophenone (2-Bromo-3-HAP)2-Bromo-3'-hydroxyacetophenone, 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one, 3-(Bromoacetyl)phenol

2-Bromo-3?-hydroxyacetophenone2-bromo-1-(3-hydroxylphenyl)ethanoneAKOS008901359CS-W014906PS-10011SY064475m-bromoacetylphenol2-Bromo-1-(3-hydroxyphenyl) Ethanone; 3-Hydroxyphenacyl Bromide; m-Bromoacetylphenol;

データベース識別子

CAS: 2491-37-4
PubChem CID: 6917206
DTXSID: DTXSID90426038
EC Number: 626-298-8
Nikkaji: J1.502.046F

物性

構造計算による物性

XLogP: 2.2
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: 147

物理化学的性質

融点: 70 · 70-74 °C(lit.)
沸点: 327.8 · 327.8±22.0 °C(Predicted)
比重(密度): 1.622 · 1.622±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Dichloromethane, Ethyl Acetate, Methanol
酸解離定数(Pka): 8.97 · 8.97±0.10(Predicted)
外見: powder
色: Fawn to brown
InChI: InChI=1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2
InChIKey: IEPSGFQQGKPTPM-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(O)=C1)CBr

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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 (95.1%)

安全データ

wgk: 3
ridadr: UN 3263 8/PG 2
hs_code: 29147000
risk_code: 22-34-43
hazard_code: C
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 1 件

使用Reactant involved in the synthesis of: Pyrrole-3-carboxylic acidsN-aryl-N-thiazolyl compounds via the Hantzsch reactionDisubstituted oxadiazolylindole derivatives with antiinflammatory, analgesic and nitric oxide releasing activityAnilino-aryl-thiazoles with inhibitory activity toward valosin-containing proteinsTyrosine kinase erythropoietin inhibitorsE. coli methionine aminopeptidase inhibitors