2,3,4-Trimethoxybenzaldehyde
TriMetazidine EP IMpurity-C · Benzaldehyde, 2,3,4-trimethoxy- · 2,3,4-TMB · AKOS BBS-00003174 · 2,3,4-TrimethoxybenzaL · Trimetazidine Impurity C · 4-TriMethoxybenzaldehyde · trimetazidine impurity1139
식별자 및 물리적 특성
| CAS No. | 2103-57-3 |
|---|---|
| 분자식 | C10H12O4 |
| 평균 분자량 | 196.2 g/mol |
| 단동위원소 질량 | 196.07355886 g/mol |
| SMILES | COc1ccc(C=O)c(OC)c1OC |
| InChIKey | UCTUXUGXIFRVGX-UHFFFAOYSA-N |
| PubChem CID | 75006 |
| EC No. | 218-271-0 |
| DTXSID | DTXSID6062179 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 44.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 183 |
| 물질 분류 | Other Classes -> Benzaldehydes |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | White to off-white powder[Acros Organics MSDS] |
| 녹는점 | 38-40 °C(lit.) |
| 끓는 점 | 168-170 °C12 mm Hg(lit.) |
| 밀도 | 1.2166 (rough estimate) |
| 굴절률 | n20/D 1.5547(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Inert atmosphere,2-8°C |
| 용해도 | 메탄올: 0.1 g/mL, 투명 |
| 물리적 상태 | 결정 또는 결정성 분말 |
| 색상 | 흰색에서 밝은 노란색 |
| BRN | 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 |
| NIST | Benzaldehyde, 2,3,4-trimethoxy-(2103-57-3) |
| EPA | Benzaldehyde, 2,3,4-trimethoxy- (2103-57-3) |
화학적 성질
white to light yellow crystals or cryst. powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 41.7% (5 of 12) of reports.WarningH315 (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. |
|---|---|
| 규제 정보 | Chemical: Benzaldehyde, 2,3,4-trimethoxy-Status: Active Update: 09-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24773Benzaldehyde, 2,3,4-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (58.3%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29124900 |
| 위험 문구(R) | 36/37/38-34 |
| 위험 표시 | Xi,C |
| 안전 문구(S) | 22-24/25-45-36/37/39-27-26 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
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.
용도
2,3,4-Trimethoxybenzaldehyde is a trimethoxylated aromatic aldehyde. 2,3,4-Trimethoxybenzaldehyde is an Impurity of the anti-anginal drug Trimetazidine (T795610).