Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-Methoxy-4-nitrobenzoic acid
4-Nitro-m-anisic acid · 3-Methoxy-4-nitrobenzoic · 3-Methoxy-4-nitrobenzoicaci · 4-Nitro-3-methoxybenzoic acid · 3-Methoxy-4-Mitrobenzoic Acid · 3-METHOXY-4-NITROBENZOIC ACID · 3-METHOXY-4-NITROBENZOIC ACIID · 3-Methoxy-4-nitrobenzoicAcid>Benzoic acid, 3-methoxy-4-nitro-
식별자 및 물리적 특성
| CAS No. | 5081-36-7 |
|---|---|
| 분자식 | C8H7NO5 |
| 평균 분자량 | 197.14 g/mol |
| 단동위원소 질량 | 197.03242232 g/mol |
| SMILES | COc1cc(C(=O)O)ccc1[N+](=O)[O-] |
| InChIKey | PWURRRRGLCVBMX-UHFFFAOYSA-N |
| PubChem CID | 78764 |
| EC No. | 225-793-2 |
| DTXSID | DTXSID50198840 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 92.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 236 |
| 녹는점 | 233-235 °C (lit.) |
| 끓는 점 | 334.23°C (rough estimate) |
| 밀도 | 1.5023 (rough estimate) |
| 굴절률 | 1.5700 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 3.30±0.10(Predicted) |
| 색상 | White to Light yellow to Light orange |
| 용해도 | 물에 불용성. |
| BRN | 2696042 |
| InChI | InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | PWURRRRGLCVBMX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C(OC)=C1 |
화학적 성질
light yellow to beige crystalline powder
안전 및 규제
| GHS 분류 | WarningH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 9 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 (11.1%) |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | Cool, dry,tightly closed |
| 관세 코드 | 29189900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Methoxy-4-nitrobenzoic acid was used in detection of nitroaromatic compounds by CdSe- quantum dots capped with polyamidoamine dendrimer-1,12-diaminododecane core-generation 4 nanocomposites. It was used in the synthesis of vorozole derivatives.