2,3,4-トリメトキシ安息香酸

2,3,4-Trimethoxybenzoic acid

HCID 11308CAS 573-11-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C(=O)O)c(OC)c1OC
InChIKey: HZNQSWJZTWOTKM-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: 2,3,4-Trimethoxybenzoic acid
IUPAC: 2,3,4-trimethoxybenzoic acid
現地名: 2,3,4-トリメトキシ安息香酸
英語名: 2,3,4-Trimethoxybenzoic acid
分子式: C10H12O5
分子量: 212.2

名称と別名

2,3,4-TRIMETHOXYBENZOIC ACID573-11-5EINECS 209-350-0DTXSID00205912RefChem:441739DTXCID30128403209-350-0MFCD00002433Benzoic acid, 2,3,4-trimethoxy-Benzoic acid, trimethoxy-trimethoxybenzoic acidTrimetazidine Impurity 19

名称をさらに表示

2,3,4-トリメトキシ安息香酸2,3,4‐トリメトキシ安息香酸AKOS 214-77RARECHEM AL BO 0027LABOTEST-BB LT004549152,3,4-TrimethoxybenzoicTrimetazidine Impurity L2,3,4-trimethoxybenzoateTrimetazidine Impurity 4

AP-065/41884107CK21632,3,4-Trimethoxybenzoic acid, >=98%AC-11256SY020854F2191-00772,3,4-Trimethoxy-benzoic acid50855-25-9

データベース識別子

CAS: 573-11-5
PubChem CID: 11308
DTXSID: DTXSID00205912
UNII: 9P6EKL32RJ
EC Number: 209-350-0
Nikkaji: J1.623C

物性

構造計算による物性

XLogP: 1.7
極性表面積: 65 Å²
水素結合供与体数: 1
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: 218

実験および物理化学的性質

Kovats Retention Index1627

物理化学的性質

融点: 99 · 99-102 °C (lit.)
沸点: 312.03 °C · 312.03°C (rough estimate)
比重(密度): 1.3006 · 1.3006 (rough estimate)
屈折率: 1.514 · 1.5140 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 4.24 · 4.24±0.10(Predicted)
色: ホワイトからオフホワイト
BRN: 2696073 · 2696073
InChI: 1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey: HZNQSWJZTWOTKM-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)c1OC
CAS データベース: 573 · 573-11-5(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3,4-Trimethoxybenzoic acid(573-11-5)

化学的性質

化学的特性WHITE TO OFF-WHITE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 2 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2,3,4-Trimethoxybenzoic acid was used in the synthesis of tropoloisoquinoline alkaloid pareitropone. It was also used in the synthesis of isomeric tris(pyrogallol) derivatives and naphthoic acid.