2,3,4-트리하이드록시벤즈알데하이드

2,3,4-Trihydroxybenzaldehyde

HCID 75064CAS 2144-08-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1ccc(O)c(O)c1O
InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYSA-N
분자식: C7H6O4
평균 분자량: 154.12 g/mol
단동위원소 질량: 154.02660867

개요

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

이름 및 식별자

우선 이름: 2,3,4-Trihydroxybenzaldehyde
IUPAC: 2,3,4-trihydroxybenzaldehyde
현지명: 2,3,4-트리하이드록시벤즈알데하이드
영어명: 2,3,4-Trihydroxybenzaldehyde
분자식: C7H6O4
분자량: 154.12

이름 및 동의어

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

이름 더 보기

2,3,4-트리하이드록시벤즈알데하이드2,3,4-트라이하이드록시벤즈알데하이드Pyrogallolcarboxaldehyde2,3,4-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 77.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 159 · 159-161 °C (lit.)
끓는 점: 237.46 °C · 237.46°C (rough estimate)
밀도: 1.3725 · 1.3725 (rough estimate)
굴절률: 1.64 · 1.6400 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 7.41 · 7.41±0.23(Predicted)
색상: 연한 갈색에서 베이지색 갈색
수용성: 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
EPA: 2 · Benzaldehyde, 2,3,4-trihydroxy- (2144-08-3)

화학적 성질

light brown to beige-brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

Hazard Classes and CategoriesAcute Tox. 4 (62.7%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: CU8439800
HS 번호: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 3건

개요2,3, 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.

용도2,3,4-Trihydroxybenzaldehyde is a phenolic benzaldehyde with antibacterial activity.

일반 설명Antimicrobial 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.