2,3,4-Trimethoxybenzaldehyde (HCID 75006)

名称と識別子

優先名称: 2,3,4-Trimethoxybenzaldehyde
IUPAC: 2,3,4-trimethoxybenzaldehyde
現地名: 2,3,4-トリメトキシベンズアルデヒド
英語名: 2,3,4-Trimethoxybenzaldehyde
分子式: C10H12O4
分子量: 196.2

名称と別名

2,3,4-Trimethoxybenzaldehyde2103-57-3Benzaldehyde, 2,3,4-trimethoxy-7ZY3UK34C4DTXSID6062179EINECS 218-271-0AI3-36670TRIMETAZIDINE DIHYDROCHLORIDE IMPURITY C [EP IMPURITY]TRIMETAZIDINE DIHYDROCHLORIDE IMPURITY C (EP IMPURITY)RefChem:441733Benzaldehyde, 2,3,4trimethoxyDTXCID6036413

名称をさらに表示

2,3,4-トリメトキシベンズアルデヒド2,3,4-トリメトキシベンゼンカルボアルデヒド2，3，4トリメトキシベンズアルデハイド2,3,4‐トリメトキシベンズアルデヒドTriMetazidine EP IMpurity-C2,3,4-TMBAKOS BBS-000031742,3,4-TrimethoxybenzaLTrimetazidine Impurity C4-TriMethoxybenzaldehydetrimetazidine impurity11392,3,4-TrimetoxybenzaldehydeTrimetazidine intermediate

218-271-0TrimethoxybenzaldehydeTrimetazidine EP Impurity CMFCD0000331054061-90-4Benzaldehyde, trimethoxy-2,3,4-Trimethoxy-benzaldehydeTrimetazidine Dihydrochloride Imp. C (EP); Trimetazidine Imp. C (EP); 2,3,4-Trimethoxybenzaldehyde; Trimetazidine Dihydrochloride Impurity C; Trimetazidine Impurity C

データベース識別子

CAS: 2103-57-3、54061-90-4
PubChem CID: 75006
DTXSID: DTXSID6062179
UNII: 7ZY3UK34C4
EC Number: 218-271-0、258-950-9
Nikkaji: J30.711D

物性

構造計算による物性

XLogP: 1.3
極性表面積: 44.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 183

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzaldehydes

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionWhite to off-white powder; [Acros Organics MSDS]

物理化学的性質

融点: 38 · 38-40 °C(lit.)
沸点: 168 · 168-170 °C12 mm Hg(lit.)
比重(密度): 1.2166 · 1.2166 (rough estimate)
屈折率: 20 · n20/D 1.5547(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
外見: 結晶または結晶性粉末
色: 白色～淡黄色
BRN: 981091 · 981091
InChI: InChI=1S/C10H12O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-6H,1-3H3
InChIKey: UCTUXUGXIFRVGX-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC)C(OC)=C1OC
CAS データベース: 2103 · 2103-57-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzaldehyde, 2,3,4-trimethoxy-(2103-57-3)
EPAの化学物質情報: 2 · Benzaldehyde, 2,3,4-trimethoxy- (2103-57-3)

化学的性質

化学的特性white to light yellow crystals or cryst. powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 41.7% (5 of 12) of reports.

Warning

H315 (58.3%): 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 12 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzaldehyde, 2,3,4-trimethoxy-

Status: Active Update: 09-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24773

Benzaldehyde, 2,3,4-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (58.3%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29124900
risk_code: 36/37/38-34
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 22-24/25-45-36/37/39-27-26
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-trimethoxy-: INACTIVE

応用分野 · 3 件

用途医薬品の合成原料。

説明2,3,4-Trimethoxybenzaldehyde is a white crystalline powder, and the chemical formula is C 10H 12O 4; the molecular weight is 196.2; the fusing point is 38-40 degrees, and is a kind of important medicine intermediate; it is mainly used in new type drug Ca2+ Synthesizing of channel blocker. The alternative cerebral arteries that are used for this medicine reduce the headache incidence, mainly for the preparation of the intermediate of trimetazidine.

使用2,3,4-Trimethoxybenzaldehyde is a trimethoxylated aromatic aldehyde. 2,3,4-Trimethoxybenzaldehyde is an Impurity of the anti-anginal drug Trimetazidine (T795610).

調製方法

純化方法The reference substance of 2,3,4-trimethoxybenzaldehyde was prepared from an industrial grade product of 2,3,4-trimethoxybenzaldehyde by NaHSO3 addition reaction followed by re-crystallization in ethanol.

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2,3,4-Trimethoxybenzaldehyde

基本情報