3,5-ジヒドロキシベンズアルデヒド

3,5-Dihydroxybenzaldehyde

HCID 94365CAS 26153-38-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cc(O)cc(O)c1
InChIKey: HAQLHRYUDBKTJG-UHFFFAOYSA-N
分子式: C7H6O3
平均分子量: 138.12 g/mol
単同位体質量: 138.03169405

概要

3,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde.

名称と識別子

優先名称: 3,5-Dihydroxybenzaldehyde
IUPAC: 3,5-dihydroxybenzaldehyde
現地名: 3,5-ジヒドロキシベンズアルデヒド
英語名: 3,5-Dihydroxybenzaldehyde
分子式: C7H6O3
分子量: 138.12

名称と別名

3,5-Dihydroxybenzaldehyde26153-38-8Benzaldehyde, 3,5-dihydroxy-EINECS 247-479-4DTXSID60180776.alpha.-Resorcylic aldehydeCHEBI:50204RefChem:91543alpha-Resorcylic aldehydeDTXCID00103267247-479-4HAQLHRYUDBKTJG-UHFFFAOYSA-N

名称をさらに表示

3,5-ジヒドロキシベンズアルデヒドα-レソルシルアルデヒドyde3,5-DihydroxybenzaLTerbutaline Impurity 433,5-DIHYDOXYBENZAL DEHYDE3,5-2-hydroxybenzaldehyde3,5-Dihydroxybenzaldehyde,98%3,5-Dihydroxybenzaldehyde 98%

InChI=1/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10MFCD000166113,5-dihydroxy benzaldehydeSCHEMBL37131AKOS005258327CS-W007416AS-32854PD131130

データベース識別子

CAS: 26153-38-8
PubChem CID: 94365
DTXSID: DTXSID60180776
ChEBI: CHEBI:50204
UNII: P9FU6Z2MAA
EC Number: 247-479-4
Nikkaji: J20.078F

物性

構造計算による物性

XLogP: 0.7
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 153 · 153-158 °C (lit.)
沸点: 324.3 · 324.3±12.0 °C(Predicted)
比重(密度): 1.409 · 1.409±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: エタノール、ジエチルエーテルに可溶。
外見: 結晶性粉末
酸解離定数(Pka): 8.73 · 8.73±0.10(Predicted)
色: 白から黄褐色から灰色
BRN: 1930147 · 1930147
InChI: InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
InChIKey: HAQLHRYUDBKTJG-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(O)=CC(O)=C1
LogP: 0.973 · 0.973 (est)
CAS データベース: 26153 · 26153-38-8(CAS DataBase Reference)

化学的性質

化学的特性White to tan to grey 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)

Aggregated GHS information provided per 5 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
hs_code: 29124990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 22-24/25-37/39-26
hazard_class: IRRITANT, AIR SENSITIVE
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

説明3,5-Dihydroxybenzaldehyde is a building block. It has been used in the synthesis of 2,4-dimethylbenzoylhydrazones with antileishmanial and antioxidant activities.

使用3,5-Dihydroxybenzaldehyde is suitable for use in the synthesis of 3,5-dihydroxyphenylglycine (3,5-DHPG). It may be used in the synthesis of:fulgide73,5-bis(undeca-4,6-diynyloxy)benzaldehyde3,5-didodecyloxybenzaldehyde1′-methyl-1′,5′-dihydro-2′-(3,5-bis(undeca-4,6-diynyloxy)phenyl)-1H-pyrrolo[3′,4′:1,9](C60-Ih)[5,6]fullerene (F2D)

一般的な説明Condensation of isopropyl ethers of p-hydroxyphenyl acetic acid and 3,5-dihydroxybenzaldehyde has been reported.