Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-펜텐니트릴
4-펜텐니트릴 · pent-4-enenitrile · 4-pentenonitrile · 4-CYANO-1-BUTENE · 3-butenylcyanide · 1-cyano-3-butene · 4-Pentenenitrile · allylacetonitrile
식별자 및 물리적 특성
| CAS No. | 592-51-8 |
|---|---|
| 분자식 | C5H7N |
| 평균 분자량 | 81.12 g/mol |
| 단동위원소 질량 | 81.05784922 g/mol |
| SMILES | C=CCCC#N |
| InChIKey | CFEYBLWMNFZOPB-UHFFFAOYSA-N |
| PubChem CID | 11604 |
| ChEMBL | CHEMBL1595985 |
| EC No. | 209-762-0 |
| DTXSID | DTXSID0027228 |
| 현지명 | 4-펜텐니트릴 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 75.2 |
| 물질 분류 | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | Optical coefficient |
| 밀도 | 0.8239 AT 24 °C0.814 g/mL at 25 °C (lit.) |
| 용해도 | INSOL IN WATERMISCIBLE WITH ALCOHOL, ETHER |
| 끓는 점 | 140 °C140 °C (lit.) |
| 증기압 | 6.36 [mmHg] |
| 굴절률 | INDEX OF REFRACTION: 1.4213 AT 14 °C/Dn20/D 1.42(lit.) |
| Physical Description | LiquidSlightly yellow clear liquid[MSDSonline] |
| 녹는점 | 138-139 °C |
| 인화점 | 140 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 물에 불용성 |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 안정성 | 안정적인. 가연성. 강한 산화제와 호환되지 않습니다. 화재 시 유독 가스가 발생할 수 있습니다. |
| InChI | 1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2 |
| InChIKey | CFEYBLWMNFZOPB-UHFFFAOYSA-N |
| SMILES | C=CCCC#N |
| EPA | 4-Pentenenitrile (592-51-8) |
화학적 성질
colourless liquid
안전 및 규제
| GHS 분류 | WarningH302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 4-Pentenenitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4-Pentenenitrile 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) |
| 유해성 요약 | Emergency treatment: IsobutyronitrileIsobutyronitrile releases cyanide after being absorbed into the bodyCauses liver injury in animal studies[HSDB] Causes respiratory depression and changes to the liver in lethal dose studies of rats[RTECS] An irritant[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Acute Tox. 4 (95.3%) |
| 유해 작용 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Toxicity Data | LC50 (rat) = 2,550 ppm/4h |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3275 6.1/PG 2 |
| 관세 코드 | 2926.90.5050 |
| 위험 문구(R) | 20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 28-36/37 |
| 포장분류 | II |
| 위험 등급 | 3/6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
용도
용도
4-Pentenenitrile may be used to synthesize 4-pentenylamine.
일반 설명
4-Pentenenitrile (4-PN) is a terminal alkene nitrile. It is obtained from 3-pentenenitrile via cationic nickel hydride or cobalt catalyzed isomerization. 4-Pentenenitrile undergoes hydrocyanation in the presence of bidentate nickel complexes (catalysts) to yield 3-pentenenitrile. 4-PN undergoes gas-phase reaction with OH radicals and Cl atoms in the presence of synthetic air and various reference compounds.