Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Benzoic acid, 3-methyl-2-nitro-, methyl ester
Methyl 3-me · Methyl 3-methyl-2-ni · Methyl?3-methyl-2-nitrobenzoat · METHYL 3-METHYL-2-NITROBENZOATE · Methyl 2-Nitro-3-Methyl benzoate · Methyl3-Methyl-2-nitrobenzoate>Methyl 3-methyl-2-nitrobenzoate?New · Methyl 3-methyl-2-nitrobenzoate ,98% · 3-Methyl-2-nitrobenzoate Methyl ester
식별자 및 물리적 특성
| CAS No. | 5471-82-9 |
|---|---|
| 분자식 | C9H9NO4 |
| 평균 분자량 | 195.17 g/mol |
| 단동위원소 질량 | 195.05315777 g/mol |
| SMILES | COC(=O)c1cccc(C)c1[N+](=O)[O-] |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
| PubChem CID | 79621 |
| EC No. | 690-750-0 |
| DTXSID | DTXSID6063933 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 72.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 235 |
| 녹는점 | 72-73°C |
| 끓는 점 | 286.3±20.0 °C(Predicted) |
| 밀도 | 1+-.0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 거의 흰색 |
| InChI | InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3 |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC(C)=C1[N+]([O-])=O |
| EPA | Benzoic acid, 3-methyl-2-nitro-, methyl ester (5471-82-9) |
화학적 성질
Light brown crystalline 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29163990 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 위험 등급 | IRRITANT |
용도
용도
Methyl 3-methyl-2-nitrobenzoate is used as a raw material for the synthesis of pesticide intermediate 2-amino-5-chloro-N,3-dimethylbenzamide, and is hydrogenated to produce 2-amino-3-methylbenzoic acid methyl ester.