Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
크로토노니트릴
크로토노나이트릴 · 크로토노니트릴 · CROTONONITRILE · CROTONITRILE · but-2-enenitrile · (2E)-2-Butenenitrile · trans-Crotononitrile · e (pract)
식별자 및 물리적 특성
| CAS No. | 4786-20-3 |
|---|---|
| 분자식 | C4H5N |
| 평균 분자량 | 67.09 g/mol |
| 단동위원소 질량 | 67.04219916 g/mol |
| SMILES | CC=CC#N |
| InChIKey | NKKMVIVFRUYPLQ-UHFFFAOYSA-N |
| PubChem CID | 20913 |
| EC No. | 225-335-1 |
| DTXSID | DTXSID0063604 |
| 현지명 | 크로토노니트릴 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 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 | 72.9 |
| 물질 분류 | Nitrogen Compounds -> NitrilesFlammable agents - 3rd degree |
| SpringerMaterials Properties | Boiling point |
| 인화점 | 16 °C17 °C |
| 증기압 | 32.0 [mmHg] |
| Physical Description | Soluble in water (25 g/L at 25 deg C)[ChemIDplus] Slightly yellow clear liquid[MSDSonline] |
| 녹는점 | -51.5°C |
| 끓는 점 | 120-121 °C(lit.) |
| 밀도 | 0.824 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.419(lit.) |
| 저장 조건 | Flammables area |
| 물리적 상태 | liquid |
| BRN | 1719747 |
| 헨리 상수 | 8.8×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3 |
| InChIKey | NKKMVIVFRUYPLQ-UHFFFAOYSA-N |
| SMILES | C(#N)C=CC |
| EPA | 2-Butenenitrile (4786-20-3) |
화학적 성질
CLEAR LIGHT YELLOW LIQUID
안전 및 규제
| GHS 분류 | DangerH225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 05-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25843Crotonic acid nitrile: Does not have an individual approval but may be used under an appropriate group standardThe 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.) |
| 유해성 요약 | Corrosive to skin and eyes[eChemPortal: ERMA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractCauses lacrimation and may cause chemical pneumonitis and pulmonary edema after inhalation of high concentrationsMay cause liver injury[MSDSonline] See NITRILES. |
| Hazard Classes and Categories | Flam. Liq. 2 (99.5%)Flammable agents - 3rd degree, Reactive agents - 1st degree |
| 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. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GQ6322000 |
| 운송 번호(UN) | UN 2924 3/PG 2 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 11-22-36/37/38-26-16 |
| 위험 표시 | F,Xn |
| 안전 문구(S) | 16-26-36 |
| 포장분류 | II |
| 위험 등급 | 3.1Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | KE-04084 |
| 저장 분류 | 3 - Flammable liquids |
용도
일반 설명
Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.