Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-페닐벤조티아졸
2-페닐벤조티아졸 · TIMTEC-BB SBB008076 · 2-Phenylbenzthiazole · 2-PHENYLBENZOTHIAZOLE · 2-phenyl-benzothiazol · 2-Phenylbenzothiazole>Benzothiazole, 2-phenyl- · 2-Phenylbenzothiazole,97% · 2-Phenyl-1,3-benzothiazole
식별자 및 물리적 특성
| CAS No. | 883-93-2 |
|---|---|
| 분자식 | C13H9NS |
| 평균 분자량 | 211.28 g/mol |
| 단동위원소 질량 | 211.04557046 g/mol |
| SMILES | c1ccc(-c2nc3ccccc3s2)cc1 |
| InChIKey | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
| PubChem CID | 13439 |
| ChEMBL | CHEMBL2272273 |
| EC No. | 212-935-3 |
| DTXSID | DTXSID80236946 |
| 현지명 | 2-페닐벤조티아졸 |
화학 및 물리적 성질
| XLogP | 4.3 |
|---|---|
| 극성 표면적 | 41.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 213 |
| 증기압 | 0.00000484 [mmHg] |
| Physical Description | Grey solid[Acros Organics MSDS] |
| 녹는점 | 111-113 °C (lit.) |
| 끓는 점 | 371 °C |
| 밀도 | 1.1424 (rough estimate) |
| 굴절률 | 1.5700 (estimate) |
| 인화점 | 371°C |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 아세토니트릴(약간), DMSO(약간)에 용해됨 |
| pKa(산도 계수) | 0.80±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 불용성 |
| BRN | 141340 |
| InChI | 1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H |
| InChIKey | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
| SMILES | c1ccc(cc1)-c2nc3ccccc3s2 |
| NIST | Benzothiazole, 2-phenyl-(883-93-2) |
화학적 성질
grey needle-like crystals
안전 및 규제
| GHS 분류 | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.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 | Benzothiazole, 2-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Intraperitoneal LD50 (mouse) = 1,800 mg/kg[RTECS] May cause irritation[Acros Organics MSDS] See Benzothiazole. |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | DL5990000 |
| 관세 코드 | 29342080 |
| 위험 문구(R) | 36 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25-26 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Phenylbenzothiazole is an organic compound that was detected in water and sediment from sedimentation ponds as a contaminant.