4-플루오로-3-니트로톨루엔
4-플루오로-3-니트로톨루엔 · 1-Fluoro-4-methyl-2-nitrobenzene · 2-Fluoro-5-methylnitrobenzene · TIMTEC-BB SBB008624 · 3-nitro-4-fluorotoluol · 4-FLUORO-3-NITROTOLUENE · 3-NITRO-4-FLUOROTOLUENE · 4-Fluoride-3-Nitrotoluene
식별자 및 물리적 특성
| CAS No. | 446-11-7 |
|---|---|
| 분자식 | C7H6FNO2 |
| 평균 분자량 | 155.13 g/mol |
| 단동위원소 질량 | 155.03825665 g/mol |
| SMILES | Cc1ccc(F)c([N+](=O)[O-])c1 |
| InChIKey | OORBDHOQLZRIQR-UHFFFAOYSA-N |
| PubChem CID | 136287 |
| EC No. | 670-378-5 |
| DTXSID | DTXSID40196234 |
| 현지명 | 4-플루오로-3-니트로톨루엔 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 45.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 157 |
| 녹는점 | 28 °C |
| 끓는 점 | 241 °C |
| 밀도 | 1.262 |
| 굴절률 | 1.524 |
| 인화점 | 22 °C |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| 비중 | 1.262 |
| 색상 | 적갈색 |
| InChI | InChI=1S/C7H6FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 |
| InChIKey | OORBDHOQLZRIQR-UHFFFAOYSA-N |
| SMILES | C1(F)=CC=C(C)C=C1[N+]([O-])=O |
| NIST | 4-Fluoro-3-nitrotoluene(446-11-7) |
안전 및 규제
| GHS 분류 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P262, P264, P270, P271, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 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%) |
| 관세 코드 | 2904990090 |
| 위험 문구(R) | 20/21/22-36/37/38-34 |
| 위험 표시 | Xi,C |
| 안전 문구(S) | 26-36-45-36/37/39 |
| 위험 등급 | 6.1 |
| 위험 참고 사항 | Irritant |
용도
개요
The molecular structure of 4-fluoro-3-nitrotoluene contains four functional groups: benzene ring, fluorine atom, nitro group and methyl group. Among them, the benzene ring is the basic structural unit of aromatic compounds, the fluorine atom has a strong electron-withdrawing property, the nitro group is a strong electron-withdrawing group, and the methyl group is an electron-donating group. 4-fluoro-3-nitrotoluene has a wide range of applications in organic synthesis, mainly as a pharmaceutical and pesticide intermediate. For example, it can be used to synthesize a variety of drugs, such as cardiovascular drugs, anti-inflammatory drugs, antibiotics, etc. In pesticides, 4-fluoro-3-nitrotoluene can prepare herbicides, fungicides, insecticides, etc. In addition, 4-fluoro-3-nitrotoluene can also be used as an intermediate in synthetic dyes, plastics, synthetic fibers, etc. In analytical chemistry, it can be used as a standard solution for titration analysis, calibration of instruments and devices, evaluation methods, working standards, quality assurance/quality control, etc.
용도
4-Fluoro-3-nitrotoluene serves as an electrophile in SNAr etherification reactions and acts as a reagent for synthesizing quinoline-based diamines, including quinolin-4-yl)-N3-(4-methyl-2-nitrophenyl)-propane-1,3-diamine and N1-(7-Chloroquinolin-4-yl)-N2-(2-((4-methyl-2-nitrophenyl)amino)ethyl)ethane-1,2-diamine[1][2].