6-ブロモ-2-ヒドロキシ-3-メトキシベンズアルデヒド

6-Bromo-2-hydroxy-3-methoxybenzaldehyde

HCID 262237

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 20035-41-0
標準SMILES: COc1ccc(Br)c(C=O)c1O
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
分子式: C8H7BrO3
平均分子量: 231.04 g/mol
単同位体質量: 229.95786

名称と識別子

優先名称: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde
IUPAC: 6-bromo-2-hydroxy-3-methoxybenzaldehyde
現地名: 6-ブロモ-2-ヒドロキシ-3-メトキシベンズアルデヒド
英語名: 6-Bromo-2-hydroxy-3-methoxybenzaldehyde
分子式: C8H7BrO3
分子量: 231.04

名称と別名

6-Bromo-2-hydroxy-3-methoxybenzaldehydeJUPJZUTYDWXZAQ-UHFFFAOYSA-DTXSID50294270RefChem:104288DTXCID50245409627-492-5InChI=1/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3JUPJZUTYDWXZAQ-UHFFFAOYSA-N20035-41-0IRE1-IN-VIIBenzaldehyde, 6-bromo-2-hydroxy-3-methoxy-MFCD00046152

名称をさらに表示

6-ブロモ-2-ヒドロキシ-3-メトキシベンズアルデヒド2-ヒドロキシ-3-メトキシ-6-ブロモベンズアルデヒドMirvetuximab (powder)6-Bromo-2-hydroxy-2-methoxybenzaldehyde2-Hydroxy-3-methoxy-6-bromobenzaldehyde6-Bromo-2-hydroxy-3-methoxybenzaldehyde >6-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE 99+%6-bromo-2-hydroxy-3-methoxybenzenemethylaldehyde6-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE (NSC95682)

NSC956826-Bromo-2-hydroxy-3-methoxy-benzaldehydeNCIOpen2_005952CHEMBL93215SCHEMBL4242513-methoxy-6-bromosalicylaldehydeJUPJZUTYDWXorb1299781

データベース識別子

CAS: 20035-41-0
PubChem CID: 262237
DTXSID: DTXSID50294270
ChEMBL: CHEMBL93215
EC Number: 627-492-5
Nikkaji: J254.930A

物性

構造計算による物性

XLogP: 2.1
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: 102 · 102-105 °C(lit.)
沸点: 282.1 · 282.1±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: 113 mg/mL · DMSO : 113 mg/mL (489.09 mM)
外見: powder to crystal
酸解離定数(Pka): 7.21 · 7.21±0.15(Predicted)
色: Light yellow to Yellow to Orange
InChI: InChI=1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3
InChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-N
SMILES: C(=O)C1=C(Br)C=CC(OC)=C1O
CAS データベース: 20035 · 20035-41-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 2913000090
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

使用6-Bromo-2-hydroxy-3-methoxybenzaldehyde may be used in the synthesis of:2-benzyloxy-6-bromo-3-methoxybenzaldehydebiphenylsantihypertensive natural products S-(+)-XJP and R-(-)-XJP

一般的な説明6-Bromo-2-hydroxy-3-methoxybenzaldehyde is a bromobenzaldehyde derivative. It participates in the synthesis of (±)-norannuradhapurine. Its crystals exhibit monoclinic crystal system and space group P21/n.