4-Cyanophenylacetic acid
2-(4-CYANOPHENYL)ACETIC ACID · 4-Cyanophenylacetic acid · 4-Cyanobenzeneacetic acid · 4-Cyanophenylacetic acid 97% · Benzeneacetic acid, 4-cyano- · 4-Cyanophenylacetic acid ,98% · 2-(4-cyanophenyl)ethanoic acid · 4-Cyanophenylacetic Acid(WX610399)
식별자 및 물리적 특성
| CAS No. | 5462-71-5 |
|---|---|
| 분자식 | C9H7NO2 |
| 평균 분자량 | 161.16 g/mol |
| 단동위원소 질량 | 161.04767846 g/mol |
| SMILES | N#Cc1ccc(CC(=O)O)cc1 |
| InChIKey | WEBXRQONNWEETE-UHFFFAOYSA-N |
| PubChem CID | 79587 |
| EC No. | 226-753-7 |
| DTXSID | DTXSID00203054 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 61.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 208 |
| 녹는점 | 150-154 °C(lit.) |
| 끓는 점 | 355.2±25.0 °C(Predicted) |
| 밀도 | 1.26±0.1 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | CHCl3, THF, 디옥산에 용해됩니다. |
| pKa(산도 계수) | 3.93±0.10(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 옅은 갈색까지 |
| InChI | InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12) |
| InChIKey | WEBXRQONNWEETE-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(C#N)C=C1 |
화학적 성질
Off-white crystals
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 75 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN3439 |
| 관세 코드 | 29269090 |
| 위험 문구(R) | 22-36/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.It can also be used as a reactant to prepare: 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.