5-ブロモ-2,4-ジメトキシベンズアルデヒド

5-Bromo-2,4-dimethoxybenzaldehyde

HCID 668346CAS 130333-46-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(OC)c(C=O)cc1Br
InChIKey: PXDIELLGFUEAIX-UHFFFAOYSA-N
分子式: C9H9BrO3
平均分子量: 245.07 g/mol
単同位体質量: 243.97350625

名称と識別子

優先名称: 5-Bromo-2,4-dimethoxybenzaldehyde
IUPAC: 5-bromo-2,4-dimethoxybenzaldehyde
現地名: 5-ブロモ-2,4-ジメトキシベンズアルデヒド
英語名: 5-BROMO-2,4-DIMETHOXYBENZALDEHYDE
分子式: C9H9BrO3
分子量: 245.07

名称と別名

5-Bromo-2,4-dimethoxybenzaldehyde130333-46-9DTXSID50349916RefChem:532950DTXCID50300986625-727-65-bromo-2,4-dimethoxy-benzaldehydeMFCD00010863Benzaldehyde, 5-bromo-2,4-dimethoxy-2,4-dimethoxy-5-bromobenzaldehydeCambridge id 7173801STL353677

名称をさらに表示

5-ブロモ-2,4-ジメトキシベンズアルデヒドSBB000845ZINC00028461292516_ALDRICHASISCHEM R31004TIMTEC-BB SBB0008455-Bromo-2,4-dimethoxybenzaldehyde 99%InChI=1/C9H9BrO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H

AKOS0001131965-Bromo-2,4-dimethoxybenzaldehyde, 99%FT-0643128SCHEMBL1539323SCHEMBL29655238PXDIELLGFUEAIX-UHFFFAOYSA-N3-bromo-4,6-dimethoxybenzaldehyde2,4-dimethoxy-5-bromo-benzaldehye

データベース識別子

CAS: 130333-46-9
PubChem CID: 668346
DTXSID: DTXSID50349916
EC Number: 625-727-6
Nikkaji: J1.358.639J

物性

構造計算による物性

XLogP: 2
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 140 · 140-141 °C (lit.)
沸点: 344.3 · 344.3±37.0 °C(Predicted)
比重(密度): 1.482 · 1.482±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: solid
InChI: InChI=1S/C9H9BrO3/c1-12-8-4-9(13-2)7(10)3-6(8)5-11/h3-5H,1-2H3
InChIKey: PXDIELLGFUEAIX-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(Br)=C(OC)C=C1OC

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 39 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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5-Bromo-2,4-dimethoxybenzaldehyde has been used in the preparation of 1,2-dihydro-4,6-dimethoxy-3-methylbenzocyclobuten-1-ol.

一般的な説明5-Bromo-2,4-dimethoxybenzaldehyde undergoes coupling with benzo[b]thiophene-2-boronic acid in the presence of tetrakis(triphenylphosphine)palladium(0) to give 5-(benzo[b]thien-2-yl)-2,4-dimethoxybenzaldehyde.