3-히드록시이소퀴노린
3-히드록시이소퀴노린 · Isoquinolin-3-ol · 3-ISOQUINOLINOL · Isoquinolin-3(2H)-one · 3(2H)-Isoquinolinone · 3-Hydorxyisoquinoline · 3-HYDROXYISOQUINOLINE · 3-Hydroxyisoquinoline>3-Hydroxyisoquinoline,99%
식별자 및 물리적 특성
| CAS No. | 7651-81-2 |
|---|---|
| 분자식 | C9H7NO |
| 평균 분자량 | 145.16 g/mol |
| 단동위원소 질량 | 145.05276385 g/mol |
| SMILES | O=c1cc2ccccc2c[nH]1 |
| InChIKey | GYPOFOQUZZUVQL-UHFFFAOYSA-N |
| PubChem CID | 2736554 |
| EC No. | 624-369-8 |
| DTXSID | DTXSID20997882 |
| 현지명 | 3-히드록시이소퀴노린 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 29.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 318 |
| 녹는점 | 192-194 °C (lit.) |
| 끓는 점 | 551.9±23.0 °C(Predicted) |
| 밀도 | 1.23±0.1 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 11.06±0.20(Predicted) |
| 색상 | 노란색 |
| BRN | 113230 |
| InChI | 1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11) |
| InChIKey | GYPOFOQUZZUVQL-UHFFFAOYSA-N |
| SMILES | Oc1cc2ccccc2cn1 |
화학적 성질
Light yellow powder
안전 및 규제
| GHS 분류 | DangerH302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.1%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29334900 |
| 위험 문구(R) | 22-41 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Acute Tox. 4 OralEye Dam. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Hydroxyisoquinoline is a compound used in a polymeric mixture of polyvinyl alcohol (PVA) along with Nile Red to produce white light through Forster resonance energy transfer.
일반 설명
Two excited state proton transfer mechanisms of 3-hydroxyisoquinoline (3HIQ) in cyclohexane and acetic acid has been investigated by time-dependent density functional theory (TDDFT). Spectral and photo physical properties of 3-HIQ in various protic/aprotic solvents were studied. Phototautomerization of 3-HIQ has been reported. Oxo-hydroxy tautomerism and phototautomerism of 3-HIQ has been studied using the matrix-isolation technique.