Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-아미노-5-니트로벤조니트릴
2-아미노-5-니트로벤조니트릴 · 5-나이트로안트라닐로나이트릴 · 2-AMINO-5-NITROBENZONITRILE · 2-CYANO-4-NITROANILINE · 2-kyan-4-nitroanilin · 5-Nitroanthranilonit · 4-Nitro-2-cyananiline · 2-Cyan-4-nitroaniline
식별자 및 물리적 특성
| CAS No. | 17420-30-3 |
|---|---|
| 분자식 | C7H5N3O2 |
| 평균 분자량 | 163.13 g/mol |
| 단동위원소 질량 | 163.0381764 g/mol |
| SMILES | N#Cc1cc([N+](=O)[O-])ccc1N |
| InChIKey | MGCGMYPNXAFGFA-UHFFFAOYSA-N |
| PubChem CID | 28532 |
| ChEMBL | CHEMBL3560683 |
| EC No. | 241-446-8 |
| DTXSID | DTXSID0038839 |
| 현지명 | 2-아미노-5-니트로벤조니트릴 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 95.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 227 |
| 물질 분류 | Nitrogen Compounds -> Nitroanilines |
| Physical Description | Yellow powder[Alfa Aesar MSDS] |
| Collision Cross Section | 125.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID0038839] |
| 녹는점 | 200-207 °C(lit.) |
| 끓는 점 | 290.19°C (rough estimate) |
| 밀도 | 1.4141 (rough estimate) |
| 굴절률 | 1.5500 (estimate) |
| 인화점 | 234 °C |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | DMSO (약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | -1.97±0.10(Predicted) |
| 색상 | 진한 노란색 |
| BRN | 1425714 |
| InChI | InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2 |
| InChIKey | MGCGMYPNXAFGFA-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC([N+]([O-])=O)=CC=C1N |
| EPA | Benzonitrile, 2-amino-5-nitro- (17420-30-3) |
화학적 성질
yellow to brownish powder. 2-Amino-5-nitrobenzonitrile [17420-30-3], 2-cyano-4-nitroaniline, Mr 163.13, mp 210℃, is readily soluble in acetone, chloroform, and benzene; it is sparingly soluble in water and ethanol. As already mentioned, the reaction of 2-chloro5-nitrobenzonitrile with ammonia gives 2-amino-5-nitrobenzonitrile, an intermediate for azo dyes.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 56.2% (9 of 16) of all reports.WarningH315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 16 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: No longer Valid Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31682 |
| 유해성 요약 | Causes impaired liver function tests, changes in liver weight, and other blood changes in 30-day intermittent oral studies of rats[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See NITRILES. See p-Nitroaniline. |
| Hazard Classes and Categories | Skin Irrit. 2 (37.5%)Acute toxicity (Oral) - Category 5 |
| 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) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | BX2500000 |
| 독성 | mouse,LD50,oral,6710mg/kg (6710mg/kg),Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(1), Pg. 50, 1986. |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 22-24/25-36-26 |
| 기존화학 물질 | KE-01511 |
| 저장 분류 | 11 - Combustible Solids |