1,3-Dichloroisoquinoline
oroisoquinoL · TIMTEC-BB SBB003563 · 1,3-DICHLOROISOQUINOLINE · isoquinoline, 1,3-dichloro- · 1,3-Dichloroisoquinoline,97% · 1,3-Dichloroisoquinoline >7742-73-6 1,3-Dichloroisoquinoline · 1,3-Dichloroisoquinoline ISO 9001：2015 REACH · 4-(AMINOMETHYL)-4-HYDROXY-1-METHYLPIPERIDINE
식별자 및 물리적 특성
| CAS No. | 7742-73-6 |
|---|---|
| 분자식 | C9H5Cl2N |
| 평균 분자량 | 198.05 g/mol |
| 단동위원소 질량 | 196.97990452 g/mol |
| SMILES | Clc1cc2ccccc2c(Cl)n1 |
| InChIKey | BRGZEQXWZWBPJH-UHFFFAOYSA-N |
| PubChem CID | 298625 |
| EC No. | 627-814-4 |
| DTXSID | DTXSID20305468 |
화학 및 물리적 성질
| XLogP | 4 |
|---|---|
| 극성 표면적 | 12.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 163 |
| 녹는점 | 121-122 °C (lit.) |
| 끓는 점 | 307°C(lit.) |
| 밀도 | 1.407±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | -1.49±0.50(Predicted) |
| 색상 | Light yellow to Brown to Dark green |
| InChI | InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H |
| InChIKey | BRGZEQXWZWBPJH-UHFFFAOYSA-N |
| SMILES | C1(Cl)C2=C(C=CC=C2)C=C(Cl)N=1 |
화학적 성질
White to brown crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1,3-Dichloroisoquinoline may be used in the facile synthesis of 1,3,4-trisubstituted isoquinoline derivatives.
일반 설명
1,3-Dichloroisoquinoline undergoes Pd(PPh3)4 catalyzed regioselective coupling with arylboronic acids to afford to 1-aryl-3-chloroisoquinolines. Reaction of amine with 1,3-dichloroisoquinoline has been studied. Regioselectivity of the Stille coupling reaction of (1-ethoxyvinyl)tri(n-butyl)stannane with 1,3-dichloroisoquinoline has been investigated.