5-メトキシ-2-ブロモ安息香酸

2-Bromo-5-methoxybenzoic acid

HCID 89906CAS 22921-68-2

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(Br)c(C(=O)O)c1
InChIKey: ODHJOROUCITYNF-UHFFFAOYSA-N
分子式: C8H7BrO3
平均分子量: 231.04 g/mol
単同位体質量: 229.95785618

名称と識別子

優先名称: 2-Bromo-5-methoxybenzoic acid
IUPAC: 2-bromo-5-methoxybenzoic acid
現地名: 5-メトキシ-2-ブロモ安息香酸
英語名: 2-BROMO-5-METHOXYBENZOIC ACID
分子式: C8H7BrO3
分子量: 231.04

名称と別名

2-Bromo-5-methoxybenzoic acid22921-68-2EINECS 245-329-2DTXSID80177466RefChem:466881DTXCID9099957245-329-2Benzoic acid, 2-bromo-5-methoxy-MFCD000202142-Bromo-5-methoxybenzoicacid5-Methoxy-2-bromobenzoic acid2-bromo-5-methoxy-benzoic acid

名称をさらに表示

5-メトキシ-2-ブロモ安息香酸2-ブロモ-5-メトキシ安息香酸6-ブロモ-m-アニス酸RARECHEM AL BE 11112-Bromo-5-methoxybenzoic Acid >2-Bromo-5-methoxybenzoic acid,97%2-BROMO-5-METHOXYBENZOIC ACID 98%2-Bromo-5-methoxybenzoic acid, 98+%2-Bromo-5-methoxybenzoic acid (ACI)4-Bromo-3-carboxyanisole, 6-Bromo-m-anisic acid

SCHEMBL2272382-bromo-5-methoxy benzoic acidSTR034866-Bromo-m-anisic acid2-Bromo-5-methoxybenzoic acid, 98%AKOS000120615EN300-210646-Bromo-m-anisic Acid; 2-Bromo-5-(methyloxy)benzoic acid; 2-Bromo-5-methoxybenzoic acid;

データベース識別子

CAS: 22921-68-2
PubChem CID: 89906
DTXSID: DTXSID80177466
EC Number: 245-329-2
Nikkaji: J267.213H

物性

構造計算による物性

XLogP: 3
極性表面積: 46.5 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: 2
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 157 · 157-159 °C (lit.)
沸点: 337.8 · 337.8±27.0 °C(Predicted)
比重(密度): 1.625 · 1.625±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、DMSO、メタノール
外見: 個体
酸解離定数(Pka): 2.73 · 2.73±0.10(Predicted)
色: ホワイトからオフホワイト
BRN: 639763 · 639763
InChI: InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: ODHJOROUCITYNF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1Br
CAS データベース: 22921 · 22921-68-2(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22617

Hazard Classes and CategoriesAcute Tox. 4 (55.6%)

安全データ

wgk: 3
hs_code: 29189900
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2-Bromo-5-methoxybenzoic acid is suitable for use in the syntheses of urolithin derivatives. It may be used in the synthesis of the following:substituted aminobenzacridines8-chloro-2-methoxydibenzo[b,f]thiepin-10(11H)-one and its 3-methoxy derivativeisoindolinone derivatives

一般的な説明2-Bromo-5-methoxybenzoic acid is a benzoic acid derivative. Synthesis of 2-bromo-5-methoxybenzoic acid and its characterization by HNMR has been reported.