2,5-디하이드록시벤즈알데히드
2,5-다이하이드록시벤즈알데히드 · 2,5-디하이드록시벤즈알데히드 · 2,5-디히드록시벤즈알데히드 · Gentisate aldehyde · GENTISALDEHYDE · NSC 72387 · GENTISINALDEHYDE · Cyanohydroquinone
식별자 및 물리적 특성
| CAS No. | 1194-98-5 |
|---|---|
| 분자식 | C7H6O3 |
| 평균 분자량 | 138.12 g/mol |
| 단동위원소 질량 | 138.03169405 g/mol |
| SMILES | O=Cc1cc(O)ccc1O |
| InChIKey | CLFRCXCBWIQVRN-UHFFFAOYSA-N |
| PubChem CID | 70949 |
| ChEMBL | CHEMBL243186 |
| ChEBI | CHEBI:28508 |
| EC No. | 214-789-6 |
| DTXSID | DTXSID1061601 |
| 현지명 | 2,5-디하이드록시벤즈알데히드 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 124 |
| LogP(분배 계수) | 0.54 |
| 용해도 | 1.38E+04 mg/L @ 25 °C (exp)13.8g/l 수용성 |
| 녹는점 | 100.00 to 103.00 °C. @ 760.00 mm Hg97-99 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 119.54 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| 끓는 점 | 213.5°C (rough estimate) |
| 밀도 | 1.2667 (rough estimate) |
| 굴절률 | 1.4797 (estimate) |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 8.89±0.18(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 노란색에서 카키색 녹색까지 |
| 용해도 | 녹는 |
| BRN | 1363961 |
| InChI | 1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H |
| InChIKey | CLFRCXCBWIQVRN-UHFFFAOYSA-N |
| SMILES | Oc1ccc(O)c(C=O)c1 |
| LogP(분배 계수) | 0.540 |
| NIST | 2,5-Dihydroxybenzaldehyde(1194-98-5) |
| EPA | Benzaldehyde, 2,5-dihydroxy- (1194-98-5) |
화학적 성질
yellow to khaki-green crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Benzaldehyde, 2,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29124990 |
| 위험 문구(R) | 36/37/38-43 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37/39-37/39-26,37/39-36 |
| 기존화학 물질 | KE-10784 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
2,5-Dihydroxybenzaldehyde (cas# 1194-98-5) is a compound useful in organic synthesis.
제조 및 합성 방법
제조 방법
Add 80 mmol of dry paraformaldehyde to a mixture of 12 mmol of the phenol derivative and 2.5 mmol of MgO nanocrystalline (0.1 g). Expose the resulting mixture under microwave irradiation with a power of 650 W. Monitor the progress of the reaction by thin layer chromatography (TLC) developed by n-hexane : ethyl acetate (8 : 2). Add 100 mL of sulfuric acid (15% w/w) to the reaction mixture and heated at 50 °C for 15 min. Cool the reaction mixture to room temperature. Extract the product by dichloromethane (2 x 50 mL). Dry the organic layer over anhydrous magnesium sulphate. Evaporate the solution resulting from filtration to obtain the crude product. Purify the other product by column chromatography using n-hexane : ethyl acetate (95 : 5 to 70 : 30).