Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,5-디메틸피롤
2,5-디메틸-H-피롤 · 2,5-디메틸피롤 · 2,5-다이메틸피롤 · 2,5-DIMETHYLPYRROLE · 1H-Pyrrole, 2,5-dimethyl- · Dimethylpyrrole · 2,5-dimethyl-pyrrol · 2,5-DMP
식별자 및 물리적 특성
| CAS No. | 625-84-3 |
|---|---|
| 분자식 | C6H9N |
| 평균 분자량 | 95.14 g/mol |
| 단동위원소 질량 | 95.07349929 g/mol |
| SMILES | Cc1ccc(C)[nH]1 |
| InChIKey | PAPNRQCYSFBWDI-UHFFFAOYSA-N |
| PubChem CID | 12265 |
| ChEMBL | CHEMBL3901947 |
| ChEBI | CHEBI:185789 |
| EC No. | 210-913-8 |
| DTXSID | DTXSID40211552 |
| 현지명 | 2,5-디메틸피롤 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 15.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 53 |
| LogP(분배 계수) | 1.47 |
| 끓는 점 | 168.00 to 171.00 °C. @ 740.00 mm Hg165 °C/740 mmHg (lit.) |
| 녹는점 | 7.7 °C6.5°C |
| 증기압 | 0.8 [mmHg]44-490Pa at 20-50℃ |
| Physical Description | LiquidMelting point = 7.7 deg C[ChemIDplus] Liquid[Aldrich MSDS] |
| Kovats Retention Index | 8988909009029378671589157915901600161016351608.31601 |
| 밀도 | 0.935 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.505(lit.) |
| 인화점 | 130 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 물에 불용성 |
| pKa(산도 계수) | 18.46±0.50(Predicted) |
| 물리적 상태 | 결정질 분말 및/또는 덩어리 |
| 비중 | 0.935 |
| 색상 | 노란색에서 주황색-노란색 |
| InChI | 1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3 |
| InChIKey | PAPNRQCYSFBWDI-UHFFFAOYSA-N |
| SMILES | Cc1ccc(C)[nH]1 |
| LogP(분배 계수) | 1.470 |
| NIST | 1H-Pyrrole, 2,5-dimethyl-(625-84-3) |
화학적 성질
clear yellow to orange-brown liquid
안전 및 규제
| GHS 분류 | DangerH226 (99.8%): Flammable liquid and vapor [Warning Flammable liquids]H301 (99.8%): Toxic if swallowed [Danger Acute toxicity, oral]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1564 reports by companies from 6 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| 규제 정보 | Chemical: 1H-Pyrrole, 2,5-dimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1H-Pyrrole, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrrole, 2,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/254471H-Pyrrole, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes somnolence, dyspnea, and diarrhea in oral lethal-dose studies of rats[RTECS] A skin and strong eye irritantToxic by ingestion and skin absorptionHighly toxic by inhalation[Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (99.8%)Acute Tox. 3 (99.8%) |
| 유해 작용 | Neurotoxin - Other CNS neurotoxin |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 |