4-Bromo-2-nitrophenol
nsc402972 · 4-Bromo-nitrophenol · 4-Bromo-2-nitrophel · 4-BROMO-2-NITROPHENOL · 4-bromo-2-nitro-pheno · 2-NITRO-4-BROMOPHENOL · PHENOL, 2-NITRO-5-BROMO- · Phenol, 4-bromo-2-nitro-
식별자 및 물리적 특성
| CAS No. | 7693-52-9 |
|---|---|
| 분자식 | C6H4BrNO3 |
| 평균 분자량 | 218 g/mol |
| 단동위원소 질량 | 216.93745509 g/mol |
| SMILES | O=[N+]([O-])c1cc(Br)ccc1O |
| InChIKey | CUTFAPGINUFNQM-UHFFFAOYSA-N |
| PubChem CID | 24364 |
| EC No. | 231-707-4 |
| DTXSID | DTXSID20227717 |
화학 및 물리적 성질
| XLogP | 2.5 |
|---|---|
| 극성 표면적 | 66.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 158 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 녹는점 | 90-94 °C (lit.) |
| 끓는 점 | 259.4±20.0 °C(Predicted) |
| 밀도 | 1.8994 (rough estimate) |
| 굴절률 | 1.6090 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 6.28±0.14(Predicted) |
| 물리적 상태 | 결정질 분말 또는 결정 |
| 색상 | 노란색 |
| 용해도 | 약간 용해됨 |
| InChI | InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H |
| InChIKey | CUTFAPGINUFNQM-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(Br)C=C1[N+]([O-])=O |
화학적 성질
yellow crystalline powder or crystals
안전 및 규제
| GHS 분류 | WarningH302+H332 (85.1%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oralacute toxicity, inhalation]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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.4%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | SJ8370000 |
| 관세 코드 | 29089990 |
| 위험 문구(R) | 20/21/22-36/37/38-20/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36-36/37/39 |
| 위험 참고 사항 | Harmful |
| 위험 등급 | Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
4-bromo-2-nitrophenol is an essential intermediate for fine chemical engineering. It can be used to synthesize derivatives with biological activity, such as heterocyclic compounds as peptidase inhibitors for treating diabetes, introducing fluorine-containing groups as pesticides, and aminic compounds as Btk inhibitors for treating immune diseases.
용도
4-Bromo-2-nitrophenol serves as a precursor for synthesizing ether derivatives. It reacts with 1,2-dibromoethane in the presence of NaOH to form 4-bromo-1-(2-bromoethoxy)-2-nitrobenzene, and couples with 1-(2-bromoethoxy)-2-nitrobenzene using K2CO3 in DMF to yield 4-bromo-2-nitro-1-[2-(2-nitrophenoxy)ethoxy]benzene[1-2].
일반 설명
The Suzuki coupling of 4-bromo-2-nitrophenol with boronic acid was studied.