3-ヒドロキシ-4,5-ジメトキシ安息香酸

3-Hydroxy-4,5-Dimethoxybenzoic Acid

HCID 74709

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1916-08-1
標準SMILES: COc1cc(C(=O)O)cc(O)c1OC
InChIKey: WFIBQVFJXGQICQ-UHFFFAOYSA-N
分子式: C9H10O5
平均分子量: 198.17 g/mol
単同位体質量: 198.05282342

概要

3,4-O-Dimethylgallic acid is a trihydroxybenzoic acid.

名称と識別子

優先名称: 3-Hydroxy-4,5-Dimethoxybenzoic Acid
IUPAC: 3-hydroxy-4,5-dimethoxybenzoic acid
現地名: 3-ヒドロキシ-4,5-ジメトキシ安息香酸
英語名: 3-Hydroxy-4,5-dimethoxybenzoic acid
分子式: C9H10O5
分子量: 198.17

名称と別名

3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-13,4-Dimethoxy-5-hydroxybenzoic acid5-Hydroxyveratric acidJ6FH4N7RMWNSC-19885DTXSID90172689DMHBARefChem:536272DTXCID4095180217-630-93,4-o-dimethylgallic acid

名称をさらに表示

5-ヒドロキシ-3,4-ジメトキシ安息香酸3,4-ジメトキシガルス酸3-ヒドロキシ-4,5-ジメトキシ安息香酸5-ヒドロキシ-3,4-ジメトキシ安息香酸, 97+%AKOS 227-04RARECHEM AL BE 06813,4-Dimethoxygallic acid3-Hydroxy-4,5-dimethoxybenzoicaci4,5-DIMETHOXY-3-HYDROXYBENZOIC ACIDBenzoic acid, 3-hydroxy-4,5-dimethoxy-

5-Hydroxy-3,4-dimethoxybenzoic acidMFCD000025085-Hydroxy veratric acidNSC198853-Hydroxy-4,5-dimethoxy-benzoic acidCHEBI:88603EINECS 217-630-93,4-Dimethoxy-5-hydroxy benzoic acid

データベース識別子

CAS: 1916-08-1
PubChem CID: 74709
DTXSID: DTXSID90172689
ChEMBL: CHEMBL85234
ChEBI: CHEBI:88603
UNII: J6FH4N7RMW
EC Number: 217-630-9
Nikkaji: J199.730K

物性

構造計算による物性

XLogP: 1
極性表面積: 76 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 205

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section130.13 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 197 · 197-198°C
沸点: 374.2 · 374.2±42.0 °C(Predicted)
比重(密度): 1.335 · 1.335±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
酸解離定数(Pka): 4.23 · 4.23±0.10(Predicted)
BRN: 2115310 · 2115310
InChI: InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
InChIKey: WFIBQVFJXGQICQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=C(OC)C(O)=C1
CAS データベース: 1916 · 1916-08-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Hydroxy-4,5-dimethoxybenzoic acid(1916-08-1)

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.