Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-메틸피롤
1-메틸피롤 · N-메틸피롤 · 1-methyl-1h-pyrrole · N-METHYLPYRROLE · METHYLPYRROLE · 1-METHYLPYRROLE · N-Methylpyrrol · Pyrrole, 1-methyl-
식별자 및 물리적 특성
| CAS No. | 27417-39-6 |
|---|---|
| 분자식 | C5H7N |
| 평균 분자량 | 81.12 g/mol |
| 단동위원소 질량 | 81.05784922 g/mol |
| SMILES | Cn1cccc1 |
| InChIKey | OXHNLMTVIGZXSG-UHFFFAOYSA-N |
| PubChem CID | 7304 |
| ChEMBL | CHEMBL1234459 |
| ChEBI | CHEBI:89012 |
| EC No. | 202-513-7 |
| DTXSID | DTXSID3052648 |
| 현지명 | 1-메틸피롤 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 4.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 0 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 37.2 |
| 물질 분류 | Nitrogen Compounds -> Pyrroles |
| SpringerMaterials Properties | Schoenflies notation |
| LogP(분배 계수) | 1.211.15 |
| 밀도 | 0.9145 @ 15°C0.914 g/mL at 25 °C (lit.) |
| 인화점 | 16 °C59 °F |
| 끓는 점 | The Guide in the Emergency Response Guidebook is for "Flammable liquid, n.o.s." 112-113 °C112.00 to 113.00 °C. @ 760.00 mm Hg112.81 °C @760 [mm Hg]112-113 °C (lit.) |
| 녹는점 | -57.00 °C. @ 760.00 mm Hg-57 °C (lit.) |
| 증기압 | 21.4 [mmHg]15 [mm Hg] @20.2 °C15 mm Hg ( 20.2 °C) |
| Physical Description | Colorless liquid[Hawley] Bright yellow liquid[Ullmann] |
| 증기 밀도 | 2.8 (vs air) |
| 굴절률 | n20/D 1.489 |
| 저장 조건 | Store below +30°C. |
| 용해도 | 13g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | -2.80±0.70(Predicted) |
| 색상 | 옐로우 브라운 컬러 |
| pH | 10.4 (10g/l, H2O, 10℃) |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 강력한 스모키 우디 허브 |
| 향취 유형 | 우디 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.4-8.5%(V) |
| 용해도 | 알코올 등의 유기용매에는 잘 녹지만 물에는 녹지 않습니다. |
| BRN | 104181 |
| 헨리 상수 | 9.0×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 |
| InChIKey | OXHNLMTVIGZXSG-UHFFFAOYSA-N |
| SMILES | Cn1cccc1 |
| LogP(분배 계수) | 1.210 |
| NIST | 1H-Pyrrole, 1-methyl-(96-54-8) |
| EPA | 1H-Pyrrole, 1-methyl- (96-54-8) |
화학적 성질
clear yellow to light brown liquid
안전 및 규제
| GHS 분류 | WarningH302 (89.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1523 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1H-Pyrrole, 1-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1-Methylpyrrole: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Flammable liquid[Hawley] A skin irritant[eChemPortal: ERMA] An irritant[MSDSonline] Harmful if swallowedLD50 (rats) = 1400 mg/kgRats inhaling saturated concentration at room temperature die after 1 hourSevere mucosal irritation and narcosis were observed[Ullmann] |
| Hazard Classes and Categories | Acute Tox. 4 (89.9%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| 유해 작용 | Neurotoxin - Other CNS neurotoxin |
| Toxicity Data | LC50 (rat) = >5.6 mg/l/4H |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UX9640000 |
| 운송 번호(UN) | UN 1993 3/PG 2 |
| 독성 | LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 400 mg/kg |
| 관세 코드 | 29339990 |
| 위험 문구(R) | 11-36/37/38-37/38-22 |
| 위험 표시 | F,Xi,Xn |
| 안전 문구(S) | 16-26-36-37-25-23 |
| 포장분류 | II |
| 위험 등급 | 3Acute Tox. 4 OralFlam. Liq. 2Skin Irrit. 2 |
| 기존화학 물질 | KE-25322 |
| 자연 발화 온도 | 400 °C |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
1-Methylpyrrole is a fundamental structural unit employed in synthesis, belonging to the class of pyrrole compounds. It can be used as a monomer for preparing thin-film polymers and is utilised in electrochemical research. It also participates in photoaddition and substitution reactions, and is used to prepare hybrid compounds such as 1-methyl-2-(1,2-diphenylethyl)pyrrole.
용도
Organic synthesis.