Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
부소부틸로니트릴
2-메틸프로페인나이트릴 · 2-메틸프로판니트릴 · 부소부틸로니트릴 · 이소부티로니트릴 · 2-메틸프로판나이트릴 · 2-메틸프로피오나이트릴 · 이소프로필 시안화물 · 2-METHYLPROPIONITRILE
식별자 및 물리적 특성
| CAS No. | 78-82-0 |
|---|---|
| 분자식 | C4H7N |
| 평균 분자량 | 69.11 g/mol |
| 단동위원소 질량 | 69.05784922 g/mol |
| SMILES | CC(C)C#N |
| InChIKey | LRDFRRGEGBBSRN-UHFFFAOYSA-N |
| PubChem CID | 6559 |
| ChEMBL | CHEMBL1492874 |
| ChEBI | CHEBI:28638 |
| EC No. | 201-147-5 |
| DTXSID | DTXSID5026461 |
| 현지명 | 부소부틸로니트릴 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 5 |
| 형식 전하 | 0 |
| 복잡도 | 55.3 |
| 물질 분류 | Nitrogen Compounds -> NitrilesFlammable agents - 3rd degree |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP(분배 계수) | log Kow = 0.46 |
| 냄새 | Almond-like odor |
| 밀도 | 0.733 to 0.7608 at 68 to 86 °F (EPA, 1998)0.7704 g/cu cm at 20 °C0.7704 @ 20°C0.770 g/mL at 20 °C (lit.) |
| Viscosity | 0.551 cP at 15 °C0.456 cP at 30 °C |
| Color/Form | Colorless liquid |
| 용해도 | Slight (NIOSH, 2024)Soluble in waterSlightly soluble in waterVery soluble in ethanol, ether, acetone and chloroformVery soluble in alcohol, etherslightly soluble in water and acetone, very soluble in alcohol and ether |
| 인화점 | 47 °F (EPA, 1998)8 °C8 °C (46 °F) - closed cup47 °F (8 °C) - closed cup39 °F |
| 끓는 점 | 219 °F at 760 mmHg (EPA, 1998)102 °C103.9 °C @760 [mm Hg]107-108 °C (lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides and cyanides/. |
| 녹는점 | -96.7 °F (EPA, 1998)-71.5 °C-97 °F-72 °C (lit.) |
| 증기 밀도 | 2.38 (vs air) |
| 증기압 | 100 mm Hg ( 54.4 °C) |
| 굴절률 | n20/D 1.372(lit.) |
| 저장 조건 | Flammables area |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~연황색 |
| pH | 6 ( in H2O) |
| 폭발한계 | 1.6-12.7% (v/v) |
| 용해도 | 35g/L(20℃) |
| Merck | 14,5156 |
| BRN | 1340512 |
| 헨리 상수 | 1.1×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 유전율 | 23.9(Ambient) |
| 안정성 | 안정적인. 가연성. 공기와 폭발성 혼합물을 형성할 수 있음. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 |
| InChIKey | LRDFRRGEGBBSRN-UHFFFAOYSA-N |
| SMILES | CC(C)C#N |
| NIST | Propanenitrile, 2-methyl-(78-82-0) |
| EPA | Isobutyronitrile (78-82-0) |
화학적 성질
Colorless liquid with a foul odor. Insoluble in water, easily soluble in ethanol and ether.
안전 및 규제
| GHS 분류 | DangerH225 (87.1%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 210 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| 규제 정보 | Chemical: Propanenitrile, 2-methyl-Propanenitrile, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanenitrile, 2-methyl- 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)Status: Active Update: 12-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19480Propanenitrile, 2-methyl-: HSNO Approval: HSR001175 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 운송 라벨(DOT) | Flammable Liquid Poison |
| 화재 위험 | Vapor may explode if ignited in an enclosed area. Toxic oxides of nitrogen are produced during combustion. It is a flammable/combustible material and may be ignited by heat, sparks, or flames. Vapors may travel to a source of ignition and flash back. Container may explode in heat of fire. Vapor explosion and poison hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Hazardous polymerization may not occur. (EPA, 1998)· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| 화재 가능성 | A very dangerous fire hazard when exposed to heat or flame. |
| 건강 유해성 | Poisonousmay be fatal if inhaled, swallowed, or absorbed through skin. Contact may cause burns to skin and eyes. (Non-Specific -- Nitriles) Primarily, they are skin and eye irritants. Large doses cause collapse and stop breathing. (EPA, 1998) |
용도
용도
Isobutyronitrile can be derived from isobutyraldehyde. It is used in organic synthesis, as a catalyst in the polymerization of ethylene and in the petroleum industry as a gasoline additive. Isobutyronitrile is also used to synthesize the intermediate 2-isopropyl-4-methyl-6-hydroxypyrimidine of the organophosphorus insecticide diazinon.
일반 설명
A clear colorless liquid. Flash point 47°F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.
제조 및 합성 방법
생산 방법
Isobutyronitrile is usually obtained by the catalytic gas-phase reaction of isobutyraldehyde or isobutanol with ammonia. Its major use is the synthesis of the insecticide diazinon.
생산 방법
Isobutyronitrile is prepared from isobutyraldehyde by cyanation with ammonia.