Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Chloroveratraldehyde
2-CHLORO-3,4-DIMETHOXYBENZALDEHYDE · TIMTEC-BB SBB003539 · Vanillin Impurity 20 · 2-Chlorveratrumaldehyd · 2-CHLOROVERATRALDEHYDE · LABOTEST-BB LT01147597 · 2‐Chlorovanillin methyl ether · 2-Chloro-3,4-dimethoxybenzalde
식별자 및 물리적 특성
| CAS No. | 5417-17-4 |
|---|---|
| 분자식 | C9H9ClO3 |
| 평균 분자량 | 200.62 g/mol |
| 단동위원소 질량 | 200.0240218 g/mol |
| SMILES | COc1ccc(C=O)c(Cl)c1OC |
| InChIKey | SAWHDJTZESXNMM-UHFFFAOYSA-N |
| PubChem CID | 79445 |
| EC No. | 226-515-2 |
| DTXSID | DTXSID30202515 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 35.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 174 |
| 녹는점 | 71-74 °C (lit.) |
| 끓는 점 | 300.9±37.0 °C(Predicted) |
| 밀도 | 1.245±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름(적게), 에틸아세테이트(약간)에 용해됨 |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 연한 노란색 |
| BRN | 2109344 |
| InChI | InChI=1S/C9H9ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3 |
| InChIKey | SAWHDJTZESXNMM-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(OC)C(OC)=C1Cl |
화학적 성질
beige-yellow to beige crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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 2 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29124900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 37/39-26 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Chloro-3,4-dimethoxybenzaldehyde is a useful reagent in the synthesis of the human TLR4 agonist euodenine A. 2-Chloro-3,4-dimethoxybenzaldehyde is also used as a reagent in the synthesis of novel 2-methoxyacylhydrazones as potent, selective PDE10A inhibitors with activity in animal models of schizophrenia.