Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Chloro-4-methylpyridine
2-CHLORO-4-METHYLPYRIDINE · 2-CHLOROPICOLINE · 2-CHLORO-4-PICOLINE · 2-Chloro-4-Pilcoline · 4-Picoline, 2-chloro- · 2-CHLORO-GAMMA-PICOLINE · 2-Chlor-4-methylpyridin · 2-Chloro-4-picoline,98%
식별자 및 물리적 특성
| CAS No. | 3678-62-4 |
|---|---|
| 분자식 | C6H6ClN |
| 평균 분자량 | 127.57 g/mol |
| 단동위원소 질량 | 127.01887687 g/mol |
| SMILES | Cc1ccnc(Cl)c1 |
| InChIKey | MZVSTDHRRYQFGI-UHFFFAOYSA-N |
| PubChem CID | 77248 |
| EC No. | 222-951-2 |
| DTXSID | DTXSID30190241 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 12.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 74.9 |
| 녹는점 | 115°C |
| 끓는 점 | 194-195 °C (lit.) |
| 밀도 | 1.142 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.529(lit.) |
| 인화점 | 193 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 0.94±0.10(Predicted) |
| 비중 | 1.14 |
| 색상 | 무색투명~연황색 |
| InChI | InChI=1S/C6H6ClN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3 |
| InChIKey | MZVSTDHRRYQFGI-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=CC(C)=C1 |
| NIST | 2-Cl-4-(CH3)-pyridine(3678-62-4) |
화학적 성질
Colorless to light yellow liquid.
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 43 reports by companies from 6 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 | 29349990 |
| 위험 문구(R) | 36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-36/37/39 |
| 위험 등급 | IRRITANT, IRRITANT-HARMFULEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
2-Chloro-4-methylpyridine is used as a reagent in the synthesis of the mGLUR5 modulators imidazolyl-ethynyl-pyridines as potential antipsychotics. It is also used in the preparation of trifluoromethyl(pyrimidinyl)azetidinecarboxamides as potent, orally bioavailable TGR5 agonists.
일반 설명
2-Chloro-4-methylpyridine (2-Chloro-4-picoline) reacts with 3,5-bis(trifluoromethyl)phenylboronic acid to form 2-(3,5-bis(trifluoromethyl)phenyl)-4-methylpyridine by palladium-catalyzed cross-coupling reaction.