3-ニトロベンゼンスルホン酸水和物
3-ニトロベンゼンスルホン酸水和物 · 3-ニトロベンゼンスルホン酸 · m-ニトロベンゼンスルホン酸 · ニトロベンゼン-3-スルホン酸 · M-NITROBENZENE SULFONIC ACID · NSC 166284 · 3-nitrophenylsulfonicacid · m-nitro-benzenesulfonicaci
識別子と物理属性
| CAS No. | 98-47-5 |
|---|---|
| 分子式 | C6H5NO5S |
| 平均分子量 | 203.17 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 3-ニトロベンゼンスルホン酸水和物 |
化学・物理的性質
| XLogP | 0 |
|---|---|
| 極性表面積 | 109 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 1 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 287 |
| 物質分類 | Nitrogen Compounds -> Nitrobenzesulfonic Acids |
| Physical Description | Crystalline powder[TCI America MSDS] |
| Ionization Efficiency | Negative0.810.5Agilent 6495Electrospray ionizationammonia (10nM) |
| 融点 | 103-104℃ |
| 密度 | 1.637 |
| 屈折率 | 1.5380 (estimate) |
| 溶解度 | Completely soluble in water |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | -1.21±0.18(Predicted) |
| 色 | White to Light yellow |
| CAS データベース | 98-47-5(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzenesulfonic acid, 3-nitro- (98-47-5) |
化学的特性
Crystals. Soluble in water and alcohol.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 有害性の概要 | 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%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DB7190000 |
| 輸送番号（UN） | 2305 |
| 税関コード | 2904990090 |
| 危険文句（R） | 34 |
| 化審法 | (3)-2005 |
| 安全措置（S） | 26-36/37/39 |
| 危険等級 | 8 |
| 包装等級 | II |
用途
使用
Organic synthesis. The sodium salt is a protective antireduction agent.
使用
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.
製法・合成法
調製方法
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.