2-ベンジルオキシ-3-メトキシベンズアルデヒド

2-(Benzyloxy)-3-methoxybenzaldehyde

HCID 1268087

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2011-06-5
標準SMILES: COc1cccc(C=O)c1OCc1ccccc1
InChIKey: KXBGOVZWCRLLOR-UHFFFAOYSA-N
分子式: C15H14O3
平均分子量: 242.27 g/mol
単同位体質量: 242.09429431

名称と識別子

優先名称: 2-(Benzyloxy)-3-methoxybenzaldehyde
IUPAC: 3-methoxy-2-phenylmethoxybenzaldehyde
現地名: 2-ベンジルオキシ-3-メトキシベンズアルデヒド
英語名: 2-(BENZYLOXY)-3-METHOXYBENZALDEHYDE
分子式: C15H14O3
分子量: 242.27

名称と別名

2-(benzyloxy)-3-methoxybenzaldehyde2011-06-5DTXSID10361452RefChem:459761DTXCID70312501814-314-82-Benzyloxy-3-methoxybenzaldehyde3-methoxy-2-phenylmethoxybenzaldehydeMFCD00202674Benzaldehyde, 3-methoxy-2-(phenylmethoxy)-2-Benzyloxy-3-methoxy-benzaldehydeBenzaldehyde, 2-(benzyloxy)-3-methoxy-

名称をさらに表示

2-(ベンジルオキシ)-3-メトキシベンズアルデヒド2-ベンジルオキシ-3-メトキシベンズアルデヒド3-メトキシ-2-(ベンジルオキシ)ベンズアルデヒドAKOS B004238OTAVA-BB BB70188020062-BENZYLOXY-3-METHYLBENZALDEHYDE-(BENZYLOXY)-3-METHOXYBENZALDEHYDE3-Methoxy-2-(benzyloxy)benzaldehyde2-Benzyloxy-3-methoxybenzaldehyde,98%

3-methoxy-2-(phenylmethoxy)benzaldehyde2-(benzyloxy)-3-methoxybenzenecarbaldehydebenzyl-o-vanillinOprea1_162681Oprea1_847891SCHEMBL1125006benzyloxy-3-methoxy benzaldehydeKXBGOVZWCRLLOR-UHFFFAOYSA-N

データベース識別子

CAS: 2011-06-5
PubChem CID: 1268087
DTXSID: DTXSID10361452
EC Number: 814-314-8
Nikkaji: J261.131G

物性

構造計算による物性

XLogP: 2.8
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: 5
重原子数: 18
形式電荷: 0
複雑度: 248

物理化学的性質

融点: 44 · 44-46 °C(lit.)
沸点: 190 · 190-195 °C(Press: 3 Torr)
比重(密度): 1.154 · 1.154±0.06 g/cm3(Predicted)
外見: solid
InChI: 1S/C15H14O3/c1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKey: KXBGOVZWCRLLOR-UHFFFAOYSA-N
SMILES: COc1cccc(C=O)c1OCc2ccccc2
CAS データベース: 2011 · 2011-06-5

化学的性質

化学的特性Off-white to light yellow crystalline powder

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29124900
hazard_code: Xi
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明2-Benzyloxy-3-methoxybenzaldehyde (benzyl-o-vanillin) can be prepared from the reaction of o-vanillin with benzyl bromide in acetone (solvent) and K2CO3 (base) in the presence of tetra-n-butylammonium iodide (catalyst). The dihedral angle between the two benzene rings in 2-benzyloxy-3-methoxybenzaldehyde crystal is 23.33 (6)°. Crystal structure suggests that all O atoms are involved in intra and intermolecular C-HO interactions. It has been reported as key reagent for the synthesis of new anticancer drugs. It is an important pharmacophore in drug discovery. It exhibits anti-proliferative activity in HL60 leukemia cancer cells.