Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-클로로-1-페닐-1H-테트라졸
5-클로로-1-페닐-1H-테트라졸 · RARECHEM AQ NN 0459 · 1-PHENYL-5-CHLOROTETRAZOLE · 5-CHLORO-1-PHENYLTETRAZOLE · 5-CHLORO-1-PHENYL-1H-TETRAZOL · 5-Chloro-1-phenyl-1H-tetrazole · 1H-Tetrazole, 5-chloro-1-phenyl- · Allisartan Isoproxil Impurity 47
식별자 및 물리적 특성
| CAS No. | 14210-25-4 |
|---|---|
| 분자식 | C7H5ClN4 |
| 평균 분자량 | 180.59 g/mol |
| 단동위원소 질량 | 180.0202739 g/mol |
| SMILES | Clc1nnnn1-c1ccccc1 |
| InChIKey | DHELIGKVOGTMGF-UHFFFAOYSA-N |
| PubChem CID | 84262 |
| EC No. | 238-065-4 |
| DTXSID | DTXSID9065730 |
| 현지명 | 5-클로로-1-페닐-1H-테트라졸 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 43.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 148 |
| 녹는점 | 120-123 °C (lit.) |
| 끓는 점 | 297.55°C (rough estimate) |
| 밀도 | 1.3947 (rough estimate) |
| 굴절률 | 1.6110 (estimate) |
| 저장 조건 | Store below +30°C. |
| 용해도 | 디클로로메탄: 용해성25mg/mL, 투명, 무색 |
| pKa(산도 계수) | -0.27±0.10(Predicted) |
| 물리적 상태 | solid |
| BRN | 139070 |
| InChI | 1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H |
| InChIKey | DHELIGKVOGTMGF-UHFFFAOYSA-N |
| SMILES | Clc1nnnn1-c2ccccc2 |
| EPA | 1H-Tetrazole, 5-chloro-1-phenyl- (14210-25-4) |
화학적 성질
light 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 (97.8%): 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 45 reports by companies from 5 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. |
|---|---|
| 규제 정보 | Chemical: 1H-Tetrazole, 5-chloro-1-phenyl-1H-Tetrazole, 5-chloro-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.8%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1325 4.1/PG 2 |
| 관세 코드 | 29339990 |
| 위험 문구(R) | 11-36/37/38 |
| 위험 표시 | F,Xi |
| 안전 문구(S) | 16-26-36 |
| 포장분류 | III |
| 위험 등급 | 4.1 |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
5-Chloro-1-phenyl-1H-tetrazole is used as a reactant in the preparation of biaryls via phosphine-catalyzed Suzuki-Miyaura coupling of aryl halides with arylboronic acids.
일반 설명
5-Chloro-1-phenyl-1H-tetrazole reacts with 2-hydroxyacetophenone to yield 1-phenyl-1H-tetrazol-5-oxy linked compound.