Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
발레로니트릴
발레로니트릴 · PENTANITRILE · Valeronitril · N-BUTYL CYANIDE · PENTANONITRILE · N-VALERONITRILE · PENTANE NITRILE · NITRILE C5
식별자 및 물리적 특성
| CAS No. | 110-59-8 |
|---|---|
| 분자식 | C5H9N |
| 평균 분자량 | 83.13 g/mol |
| 단동위원소 질량 | 83.07349929 g/mol |
| SMILES | CCCCC#N |
| InChIKey | RFFFKMOABOFIDF-UHFFFAOYSA-N |
| PubChem CID | 8061 |
| ChEMBL | CHEMBL1503158 |
| ChEBI | CHEBI:192304 |
| EC No. | 203-781-8 |
| DTXSID | DTXSID3026275 |
| 현지명 | 발레로니트릴 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 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 | 57 |
| LogP(분배 계수) | 1.12 |
| 밀도 | 0.8008 at 68 °F (NTP, 1992) - Less dense than waterwill float0.8008 @ 20°C0.795 g/mL at 25 °C(lit.) |
| 용해도 | 1 to 5 mg/mL at 72.5 °F (NTP, 1992)10.0g/L |
| 인화점 | 105 °F (NTP, 1992) |
| 끓는 점 | 282 to 286 °F at 760 mmHg (NTP, 1992)141.00 to 142.00 °C. @ 760.00 mm Hg141.3 °C @760 [mm Hg]139-141 °C(lit.) |
| 녹는점 | -141 °F (NTP, 1992)-96.2 °C−96 °C(lit.) |
| 증기압 | 5 mmHg at 64.6 °F10 mmHg at 86 °F20 mmHg at 109.9 °F (NTP, 1992)7.3 [mmHg]7.0 hPa (20 °C) |
| Physical Description | Valeronitrile is a clear colorless to yellow liquid. (NTP, 1992)Clear colorless to yellow liquidSlightly soluble in water[CAMEO] |
| Kovats Retention Index | 737.27737.44737.79738.24738.84739.5740.32741.21742.19743.33744.5745.75747.03748.48749.97751.52753.12754.8755772.9777778.42692.9693.6736721782 |
| 굴절률 | n20/D 1.397(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 용해도 | 22.5 ºC에서 0.1-0.5g/100mL |
| Merck | 14,9905 |
| BRN | 1736706 |
| 헨리 상수 | 1.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 17.4(21℃) |
| 안정성 | 안정적인. 강산, 강염기, 강산화제, 강환원제와 혼합할 수 없습니다. 가연성. |
| InChI | 1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 |
| InChIKey | RFFFKMOABOFIDF-UHFFFAOYSA-N |
| SMILES | CCCCC#N |
| LogP(분배 계수) | 1.120 |
| NIST | Pentanenitrile(110-59-8) |
| EPA | Valeronitrile (110-59-8) |
화학적 성질
Clear liquid
안전 및 규제
| GHS 분류 | DangerH226 (98.4%): Flammable liquid and vapor [Warning Flammable liquids]H301 (73.4%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (26.6%): Harmful if swallowed [Warning Acute toxicity, oral]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P301+P317, 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 64 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: PentanenitrileStatus: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5544Pentanonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Flammable Liquid Poison |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Exposure to this compound may cause irritation.ACUTE/CHRONIC HAZARDS: This compound may be harmful by inhalation, ingestion or skin absorption. When heated to decomposition this compound may produce carbon monoxide, carbon dioxide and NOx. (NTP, 1992) |
| 유해성 요약 | An irritant[MSDSonline] May be harmful after ingestion, inhalation, or skin absorption[CAMEO] See NITRILES. |
| 반응성 그룹 | Nitriles |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | Nitriles, such as VALERONITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acidsmixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids. This compound is incompatible with strong acids, strong bases, strong oxidizing agents and strong reducing agents. (NTP, 1992). |
용도
용도
Valeronitrile is used as building block in organic synthesis. Product Data Sheet
일반 설명
Clear colorless to yellow liquid.
제조 및 합성 방법
생산 방법
Valeronitrile can be synthesized by dehydration of valeronamide. The nitrile is also found in nature and is a constituent of coal gasification and oil shale processing waste water, sewage wastewater and tobacco smoke.