2-ブロモ-4-ニトロフェノール

2-Bromo-4-nitrophenol

HCID 22109CAS 5847-59-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc(O)c(Br)c1
InChIKey: DCIPFSYBGTWYCR-UHFFFAOYSA-N
分子式: C6H4BrNO3
平均分子量: 218 g/mol
単同位体質量: 216.93746

名称と識別子

優先名称: 2-Bromo-4-nitrophenol
IUPAC: 2-bromo-4-nitrophenol
現地名: 2-ブロモ-4-ニトロフェノール
英語名: 2-Bromo-4-nitrophenol
分子式: C6H4BrNO3
分子量: 218

名称と別名

2-BROMO-4-NITROPHENOL5847-59-6Phenol, 2-bromo-4-nitro-NSC-212120WTK249GKL9DTXSID10207164RefChem:1062463DTXCID10129655611-662-0MFCD06656567NSC 2121203-bromo-4-hydroxynitrobenzene

名称をさらに表示

2-ブロモ-4-ニトロフェノール3-ブロモ-4-ヒドロキシニトロベンゼン2-Bromo-4-nitrophenoPhenol,2-broMo-4-nitro-2-Bromo-4-nitrophenol >3-Bromo-4-hydroxynitrobenzene2-Bromo-4-nitrophenol >=98.0%

4-HYDROXY-3-BROMONITROBENZENENSC2121202-brom-4-nitro-phenolPhenol, 2-bromo-4-nitro- (8CI)(9CI)SCHEMBL144190SCHEMBL4902091DCIPFSYBGTWYCR-UHFFFAOYSA-NCK1185

データベース識別子

CAS: 5847-59-6
PubChem CID: 22109
DTXSID: DTXSID10207164
UNII: WTK249GKL9
EC Number: 611-662-0
Nikkaji: J441.023H

物性

構造計算による物性

XLogP: 2.4
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 111 · 111-115 °C
沸点: 298.1 · 298.1±25.0 °C(Predicted)
比重(密度): 1.8994 · 1.8994 (rough estimate)
屈折率: 1.62 · 1.6200 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 5.36 · 5.36±0.22(Predicted)
色: White to Yellow
水溶解度: 22 g/L · 22g/L(100℃)
BRN: 2441518 · 2441518
InChI: 1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
InChIKey: DCIPFSYBGTWYCR-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1Br)[N+]([O-])=O
CAS データベース: 5847 · 5847-59-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.