Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-(4-니트로페닐)피페라진
1-(4-니트로페닐)피페라진 · AKOS BBS-00003599 · Piperazine-Ph-NO2 · RARECHEM AH CK 0146 · TIMTEC-BB SBB003475 · LABOTEST-BB LT00076049 · 1-(P-NITROPHENYL)PIPERAZINE · 1-(4-NITROPHENYL)PIPERAZINE
식별자 및 물리적 특성
| CAS No. | 6269-89-2 |
|---|---|
| 분자식 | C10H13N3O2 |
| 평균 분자량 | 207.23 g/mol |
| 단동위원소 질량 | 207.10077667 g/mol |
| SMILES | O=[N+]([O-])c1ccc(N2CCNCC2)cc1 |
| InChIKey | VWOJSRICSKDKAW-UHFFFAOYSA-N |
| PubChem CID | 80447 |
| ChEMBL | CHEMBL165012 |
| EC No. | 228-443-7 |
| DTXSID | DTXSID40978310 |
| 현지명 | 1-(4-니트로페닐)피페라진 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 61.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 215 |
| 녹는점 | 131-133 °C (lit.) |
| 끓는 점 | 346.25°C (rough estimate) |
| 밀도 | 1.1933 (rough estimate) |
| 굴절률 | 1.4830 (estimate) |
| 저장 조건 | Storage temp. 2-8°C |
| 물리적 상태 | 결정질 분말, 결정 및/또는 덩어리 |
| pKa(산도 계수) | 8.68±0.10(Predicted) |
| 색상 | 흰색에서 베이지색, 회색까지 |
| InChI | InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2 |
| InChIKey | VWOJSRICSKDKAW-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=C([N+]([O-])=O)C=C2)CCNCC1 |
| NIST | N-p-nitrophenylpiperazine(6269-89-2) |
화학적 성질
yellow to ochre powder
안전 및 규제
| GHS 분류 | WarningH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (98%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 29335990 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-37/39-24/25-36 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.
일반 설명
Inclusion interactions of 1-(4-nitrophenyl)piperazine with 4-sulfonatocalix[n]arenes were investigated by UV spectroscopy and fluorescence spectroscopy.