ブロモバニン

2-Bromoisovanillin

HCID 224011

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2973-58-2
標準SMILES: COc1ccc(C=O)c(Br)c1O
InChIKey: QPDFBPIHEDAUKK-UHFFFAOYSA-N
分子式: C8H7BrO3
平均分子量: 231.04 g/mol
単同位体質量: 229.95785618

概要

structure in first source

名称と識別子

優先名称: 2-Bromoisovanillin
IUPAC: 2-bromo-3-hydroxy-4-methoxybenzaldehyde
現地名: ブロモバニン
英語名: 2-BROMO-3-HYDROXY-4-METHOXYBENZALDEHYDE
分子式: C8H7BrO3
分子量: 231.04

名称と別名

2-BromoisovanillinRefChem:856732-Bromo-3-hydroxy-4-methoxybenzaldehyde2973-58-2MFCD02380230Benzaldehyde, 2-bromo-3-hydroxy-4-methoxy-NSC 122122-bromo-3-hydroxy-4-methoxy-benzaldehydebromovanin2-Bromo-3-hydroxy-p-anisaldehyde2-Bromo-3-formyl-6-methoxyphenolNSC12212

名称をさらに表示

ブロモバニン2-BroMo-3-hydroxy-4-Methoxybenzaldehyde 97%2-Bromo-3-hydroxy-4-methoxybenzaldehyde (2-Bromoisovanillin)

NSC 139143SCHEMBL149415DTXSID70279307AKOS B028891NSC-12212NSC139143SBB016534STK398249

データベース識別子

CAS: 2973-58-2
PubChem CID: 224011
DTXSID: DTXSID70279307
EC Number: 628-234-4
Nikkaji: J420.769F

物性

構造計算による物性

XLogP: 1.5
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: 162

物理化学的性質

融点: 202 · 202-207 °C (lit.)
沸点: 289.5 · 289.5±35.0 °C(Predicted)
比重(密度): 1.653 · 1.653±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: ジクロロメタン、酢酸エチル
外見: 個体
酸解離定数(Pka): 7.71 · 7.71±0.15(Predicted)
色: オフホワイト
InChI: 1S/C8H7BrO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
InChIKey: QPDFBPIHEDAUKK-UHFFFAOYSA-N
SMILES: COc1ccc(C=O)c(Br)c1O

化学的性質

化学的特性Off-White Solid

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 40 reports by companies from 3 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

使用2-Bromo-3-hydroxy-4-methoxybenzaldehyde (2-Bromo-isovanillin) may be used in the preparation of:2-hydroxy-3-methoxybenzaldehyde semicarbazone (HMBS)2-cyclopentyl-7-methoxy-1-benzofuran-4-carbaldehyde3-(benzyloxy)-2-bromo-4-methoxybenzaldehydeIt may also be used as a starting material in the total synthesis of the following natural products:pareitroponedenbinobin(±)-codeine

一般的な説明2-Bromo-3-hydroxy-4-methoxybenzaldehyde, also known as 2-bromo-isovanillin, can be synthesized by the bromination of 3-hydroxy-4-methoxybenzaldehyde.