3-니트로벤질네오초산
3-니트로벤질네오초산 · M-NITROBENZENE SULFONIC ACID · NSC 166284 · 3-nitrophenylsulfonicacid · m-nitro-benzenesulfonicaci · m-Nitrophenylsulfonic acid · M-NITROBENZENSULFONIC ACID · 3-nitro-benzenesulfonicaci
식별자 및 물리적 특성
| CAS No. | 98-47-5 |
|---|---|
| 분자식 | C6H5NO5S |
| 평균 분자량 | 203.17 g/mol |
| 단동위원소 질량 | 202.98884326 g/mol |
| SMILES | O=[N+]([O-])c1cccc(S(=O)(=O)O)c1 |
| InChIKey | ONMOULMPIIOVTQ-UHFFFAOYSA-N |
| PubChem CID | 7387 |
| ChEMBL | CHEMBL3306825 |
| EC No. | 202-671-7 |
| DTXSID | DTXSID3048079 |
| 현지명 | 3-니트로벤질네오초산 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 109 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 287 |
| 물질 분류 | Nitrogen Compounds -> Nitrobenzesulfonic Acids |
| Physical Description | Crystalline powder[TCI America MSDS] |
| Ionization Efficiency | Negative0.810.5Agilent 6495Electrospray ionizationammonia (10nM) |
| 녹는점 | 103-104℃ |
| 밀도 | 1.637 |
| 굴절률 | 1.5380 (estimate) |
| 용해도 | Completely soluble in water |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | -1.21±0.18(Predicted) |
| 색상 | 흰색에서 밝은 노란색 |
| EPA | Benzenesulfonic acid, 3-nitro- (98-47-5) |
화학적 성질
Crystals. Soluble in water and alcohol.
안전 및 규제
| GHS 분류 | DangerH314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 유해성 요약 | A mild skin and severe eye irritant[RTECS] Causes burnsInhalation may cause corrosive injuries to upper respiratory tract[TCI America MSDS] See Trinitrobenzenesulfonic acid. See Sodium 3-nitrobenzenesulfonate. |
| Hazard Classes and Categories | Skin Corr. 1B (66.7%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DB7190000 |
| 운송 번호(UN) | 2305 |
| 관세 코드 | 2904990090 |
| 위험 문구(R) | 34 |
| 안전 문구(S) | 26-36/37/39 |
| 포장분류 | II |
| 위험 등급 | 8 |
| 기존화학 물질 | KE-25972 |
용도
용도
Organic synthesis. The sodium salt is a protective antireduction agent.
용도
3-Nitrobenzenesulfonic acid is used primarily as a mild oxidizing agent or as a precursor for colorant intermediates. In the former case it is used in processing certain anthraquinone intermediates (e.g., amination of anthraquinone-1-sulfonic acid to give 1- aminoanthraquinone) or as a dye-printing auxiliary to obtain resist effects with, for example, vat dyes. Reduction of 3-nitrobenzenesulfonic acid (usually as a liquor) to the important metanilic acid is achieved with iron or by catalytic hydrogenation. The alternative reduction with zinc and alkali or with sodium amalgam yields hydrazobenzene-3,3'-disulfonic acid, which rearranges to benzidine-2,2' - disulfonic acid [117-61-3] on treatment with acid.
제조 및 합성 방법
생산 방법
3-Nitrobenzenesulfonic acid is produced by dissolving nitrobenzene in 98 % sulfuric acid and heating to 80 ℃. Then 65 % oleum is added at this temperature, and the reaction is completed by heating for 9 h at 105 ℃ (higher temperatures are unsafe). After quenching the sulfonation mass in water, neutralizing with lime, and filtering off gypsum, the calcium salt of the product is converted to the sodium salt with sodium carbonate. After calcium carbonate has been removed by filtration, the sodium salt solution can be used directly or evaporated.