4-페닐우라졸
4-페닐우라졸 · 4-PHENYL-1,2,4-TRIAZOLIDINE-3,5-DIONE · 4-Phenylurazol · AURORA KA-3647 · 4-PHENYLURAZOLE · 4-phenyl urea yl · Urazole, 4-phenyl- · 4-Phenylurazole>4-PHENYLURAZOLE 99.0%
식별자 및 물리적 특성
| CAS No. | 15988-11-1 |
|---|---|
| 분자식 | C8H7N3O2 |
| 평균 분자량 | 177.16 g/mol |
| 단동위원소 질량 | 177.05382646 g/mol |
| SMILES | O=c1[nH][nH]c(=O)n1-c1ccccc1 |
| InChIKey | GOSUFRDROXZXLN-UHFFFAOYSA-N |
| PubChem CID | 85229 |
| ChEMBL | CHEMBL224287 |
| EC No. | 240-127-0 |
| DTXSID | DTXSID5065988 |
| 현지명 | 4-페닐우라졸 |
화학 및 물리적 성질
| XLogP | 0.7 |
|---|---|
| 극성 표면적 | 61.4 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 220 |
| 용해도 | 17.2 [ug/mL] (The mean of the results at pH 7.4) |
| 녹는점 | 207-209 °C (lit.) |
| 끓는 점 | 309.07°C (rough estimate) |
| 밀도 | 1.3393 (rough estimate) |
| 굴절률 | 1.6500 (estimate) |
| 저장 조건 | Inert atmosphere,2-8°C |
| pKa(산도 계수) | 5.43±0.30(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | 흰색에서 거의 흰색 |
| BRN | 163361 |
| InChI | InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13) |
| InChIKey | GOSUFRDROXZXLN-UHFFFAOYSA-N |
| SMILES | N1C(=O)N(C2=CC=CC=C2)C(=O)N1 |
| NIST | 4-Phenylurazole(15988-11-1) |
| EPA | 1,2,4-Triazolidine-3,5-dione, 4-phenyl- (15988-11-1) |
화학적 성질
white to light beige cryst. powder or granules
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | 1,2,4-Triazolidine-3,5-dione, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29339990 |
| 안전 문구(S) | 22-24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
4-phenylurazole is a kind of laboratory chemicals used for the manufacturing of some substances. It can be used as the precursor to the Diels-Alder trapping agent, 4-phenyl-1, 2, 4-triazoline-3, 5-Dione. Its derivative, azo dyes, has wide applications in dyes industry. In the presence of phosgene, terephthaloyl chloride and epichlorohydrin, it can be polymerized to yield insoluble polymer.
용도
Precursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione.1,2,3
일반 설명
4-Phenylurazole undergoes oxidation in the presence of NO2-N2O4 to yield 4-phenyl-1,2,4-trizoline-3,5-dione. It undergoes acetylation reaction with excess acetyl chloride in N,N-dimethylacetamide solution. It polymerizes in the presence of phosgene, terephthaloyl chloride and epichlorohydrin to yield insoluble polymer. It is precursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione. This urazole was recently demonstrated in the traceless, chemoselective labeling of peptides and proteins through electrochemical tyrosine-click (e-Y-CLICK) chemistry.