2-ヒドロキシ-4,5-ジメトキシベンズアルデヒド

2-Hydroxy-4,5-dimethoxybenzaldehyde

HCID 10986908CAS 14382-91-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(O)c(C=O)cc1OC
InChIKey: XIKGRPKDQDFXLF-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: 2-Hydroxy-4,5-dimethoxybenzaldehyde
IUPAC: 2-hydroxy-4,5-dimethoxybenzaldehyde
現地名: 2-ヒドロキシ-4,5-ジメトキシベンズアルデヒド
英語名: 2-Hydroxy-4,5-diMethoxybenzaldehyde
分子式: C9H10O4
分子量: 182.17

名称と別名

2-hydroxy-4,5-dimethoxybenzaldehyde14382-91-3DTXSID20450826RefChem:87407DTXCID70401646840-864-3MFCD00598182Benzaldehyde, 2-hydroxy-4,5-dimethoxy-4,5-dimethoxy-2-hydroxybenzaldehyde2-hydroxy-4,5-dimethoxy-benzaldehydeSCHEMBL333221CHEMBL3753940

名称をさらに表示

2-ヒドロキシ-4,5-ジメトキシベンズアルデヒド2-hydroxy-4，5-dimethoxybenzenemethylaldehyde

SCHEMBL29730976XIKGRPKDQDFXLF-UHFFFAOYSA-N2-hydroxy 4,5dimethoxybenzaldehyde2-Hydroxy-45-dimethoxybenzaldehydePAA382912-hydroxy 4,5-dimethoxybenzaldehyde3,4-dimethoxy-6-hydroxybenzaldehydeEBC-12431

データベース識別子

CAS: 14382-91-3
PubChem CID: 10986908
DTXSID: DTXSID20450826
ChEMBL: CHEMBL3753940
EC Number: 840-864-3
Nikkaji: J1.082.808B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 171

物理化学的性質

融点: 105 °C · 105 °C
沸点: 315.8 · 315.8±37.0 °C(Predicted)
比重(密度): 1.234 · 1.234±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 8.3 · 8.30±0.23(Predicted)

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 (100%): 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 2 reports by companies from 2 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.