2-Fluoro-5-nitrobenzoic acid
NSC 133450 · BUTTPARK 32\01-76 · RARECHEM AL BO 0445 · uoro-5-nitrobenzoic acid · 2-FLUORO-5-NITROBENZOIC ACID · 2-Fluoro-5-nitrobenzotc acid · 2-FLUORO-5-NITRROBENZOIC ACID · 2-Fluoro-5-nitrobenzoicAcid>3-Carboxy-4-fluoronitrobenzene
식별자 및 물리적 특성
| CAS No. | 7304-32-7 |
|---|---|
| 분자식 | C7H4FNO4 |
| 평균 분자량 | 185.11 g/mol |
| 단동위원소 질량 | 185.01243583 g/mol |
| SMILES | O=C(O)c1cc([N+](=O)[O-])ccc1F |
| InChIKey | ICXSHFWYCHJILC-UHFFFAOYSA-N |
| PubChem CID | 280997 |
| EC No. | 627-772-7 |
| DTXSID | DTXSID90299880 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 83.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 227 |
| 녹는점 | 142-144 °C (lit.) |
| 끓는 점 | 337.7±27.0 °C(Predicted) |
| 밀도 | 1.568±0.06 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름, 에탄올에 용해됩니다. |
| pKa(산도 계수) | 2.54±0.10(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 흰색에서 연한 노란색 |
| BRN | 1912835 |
| InChI | InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11) |
| InChIKey | ICXSHFWYCHJILC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1F |
화학적 성질
white to light yellow crystal powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29163990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid support, synthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenols, in the synthesis of oxazepines.
일반 설명
2-Fluoro-5-nitrobenzoic acid is reported to react with an aldehyde, isonitrile and a primary amine tethered to a Boc-protected internal amino or hydroxyl nucleophile, to afford the Ugi product.