3,5-ジメトキシ-4-ヒドロキシフェニル酢酸

4-Hydroxy-3,5-dimethoxyphenylacetic acid

HCID 78093CAS 4385-56-2

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(CC(=O)O)cc(OC)c1O
InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N
分子式: C10H12O5
平均分子量: 212.2 g/mol
単同位体質量: 212.06847348

名称と識別子

優先名称: 4-Hydroxy-3,5-dimethoxyphenylacetic acid
IUPAC: 2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
現地名: 3,5-ジメトキシ-4-ヒドロキシフェニル酢酸
英語名: 3,5-DIMETHOXY-4-HYDROXYPHENYLACETIC ACID
分子式: C10H12O5
分子量: 212.2

名称と別名

4385-56-23,5-Dimethoxy-4-hydroxyphenylacetic acid4-Hydroxy-3,5-dimethoxyphenylacetic acidEINECS 224-494-4DTXSID60195961RefChem:523786DTXCID00118452224-494-42-(4-hydroxy-3,5-dimethoxyphenyl)acetic acidHomosyringic acid(4-Hydroxy-3,5-dimethoxyphenyl)acetic acidMFCD00016834

名称をさらに表示

3,5-ジメトキシ-4-ヒドロキシフェニル酢酸ホモシリンガ酸4-ヒドロキシ-3,5-ジメトキシベンゼン酢酸4-ヒドロキシ-3,5-ジメトキシフェニル酢酸(3,5-ジメトキシ-4-ヒドロキシフェニル)酢酸2-(4-ヒドロキシ-3,5-ジメトキシフェニル)酢酸SKL313RARECHEM AL BO 05934-Hydroxy-3,5-dimethoxyphenylaceticAcid>(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid3,5-Dimethoxy-4-hydroxyphenylacetic acid 97%

Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy-4-Hydroxy-3,5-dimethoxybenzeneacetic acidPF87DAP3MKSCHEMBL1278855AKOS015851338FD55017FS-5121DB-022074

データベース識別子

CAS: 4385-56-2
PubChem CID: 78093
DTXSID: DTXSID60195961
UNII: PF87DAP3MK
EC Number: 224-494-4
Nikkaji: J13.629H

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: 4
重原子数: 15
形式電荷: 0
複雑度: 204

物理化学的性質

融点: 127 · 127-131 °C (lit.)
沸点: 397.1 · 397.1±37.0 °C(Predicted)
比重(密度): 1.299 · 1.299±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.29 · 4.29±0.10(Predicted)
色: White to Orange to Green
InChI: 1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N
SMILES: COc1cc(CC(O)=O)cc(OC)c1O
CAS データベース: 4385 · 4385-56-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, 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 46 reports by companies from 4 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.