2,3,4-Trihydroxybenzaldehyde (HCID 75064)

概要

2,3,4-Trihydroxybenzaldehyde has been reported in Pluchea sagittalis with data available.

名称と識別子

優先名称: 2,3,4-Trihydroxybenzaldehyde
IUPAC: 2,3,4-trihydroxybenzaldehyde
現地名: 2,3,4-トリヒドロキシベンズアルデヒド
英語名: 2,3,4-Trihydroxybenzaldehyde
分子式: C7H6O4
分子量: 154.12

名称と別名

2,3,4-Trihydroxybenzaldehyde2144-08-3Benzaldehyde, 2,3,4-trihydroxy-DTXSID9057684EINECS 218-404-2NSC 22595BRN 2328658DTXCID00314733-08-00-03357 (Beilstein Handbook Reference)218-404-2RefChem:81320234-Trihydroxybenzaldehyde

名称をさらに表示

2,3,4-トリヒドロキシベンズアルデヒドピロガロール-4-カルボキシアルデヒド2,3,4‐トリヒドロキシベンズアルデヒド2,3,4-トリヒドロキシベンズアルデヒド, 98%Pyrogallolcarboxaldehyde2,3,4-Trihydroxybenazldehyde2,3,4-THBPYROGALLOLALDEHYDE2,3,4-TrihydroxybenzaL,3,4-Trihydroxybenzaldehyd2,3,4-Trihdroxybenzaldehyde3,4-Dihydroxysalicylaldehyde

CRPNQSVBEWWHIJ-UHFFFAOYSA-NInChI=1/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11Pyrogallol-4-carboxaldehydeMFCD00003325CHEMBL254077NSC-22595PyrogallolaldehydNSC22595

データベース識別子

CAS: 2144-08-3
PubChem CID: 75064
DTXSID: DTXSID9057684
ChEMBL: CHEMBL254077
UNII: 7UGV46Q4M2
EC Number: 218-404-2
Nikkaji: J236.394A

物性

構造計算による物性

XLogP: 0.9
極性表面積: 77.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 147

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 159 · 159-161 °C (lit.)
沸点: 237.46 °C · 237.46°C (rough estimate)
比重(密度): 1.3725 · 1.3725 (rough estimate)
屈折率: 1.64 · 1.6400 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
外見: 粉
酸解離定数(Pka): 7.41 · 7.41±0.23(Predicted)
色: ライトブラウンからベージュブラウン
水溶解度: 1.541 g/L · 1.541g/L at 25℃
BRN: 2328658 · 2328658
InChI: 1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H
InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(O)c(O)c1O
LogP: 1.25 · 1.25
CAS データベース: 2144 · 2144-08-3(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzaldehyde, 2,3,4-trihydroxy- (2144-08-3)

化学的性質

化学的特性light brown to beige-brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (62.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 126 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 26-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20933

Hazard Classes and CategoriesAcute Tox. 4 (62.7%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: CU8439800
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
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

用途と製造

General Manufacturing InformationBenzaldehyde, 2,3,4-trihydroxy-: INACTIVE

応用分野 · 4 件

用途有機合成原料。

説明2,3, 4-trihydroxybenzaldehyde is an essential intermediate of the antiparkinson drug benserazide, which is a peripheral dopa decarboxylase inhibitor, usually benserazide: the L-dopa is prepared into a compound preparation at a ratio of 1:4, and has a remarkable effect of treating the Parkinson's disease.

使用2,3,4-Trihydroxybenzaldehyde is a phenolic benzaldehyde with antibacterial activity.

一般的な説明Antimicrobial activity of carbohydrazone derived from 2,3,4-trihydroxybenzaldehyde against bacteria and fungi has been investigated. 2,3,4-trihydroxybenzaldehyde forms Schiff bases via [1+1] condensation with anthranilic acid.