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4-ニトロベンゼンスルホン酸水和物
4-ニトロベンゼンスルホン酸水和物 · 4-ニトロベンゼンスルホン酸アニオン · 4-ニトロベンゼンスルホン酸 · p-ニトロベンゼンスルホン酸アニオン · 4-ニトロベンゼンスルホナート · p-ニトロベンゼンスルホン酸 · p-ニトロベンゼンスルホナート · 4‐ニトロベンゼンスルホン酸
識別子と物理属性
| CAS No. | 138-42-1 |
|---|---|
| 分子式 | C6H5NO5S |
| 平均分子量 | 203.17 g/mol |
| 単同位体質量 | 202.98884343 g/mol |
| SMILES | O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1 |
| InChIKey | SPXOTSHWBDUUMT-UHFFFAOYSA-N |
| PubChem CID | 8740 |
| EC No. | 205-329-5 |
| DTXSID | DTXSID3059682 |
| 現地名 | 4-ニトロベンゼンスルホン酸水和物 |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 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 | 279 |
| Physical Description | Nearly white solid[Acros Organics MSDS] |
| 融点 | 105-112 °C |
| 密度 | 1.548 (estimate) |
| 屈折率 | 1.5380 (estimate) |
| 貯蔵条件 | -20°C Freezer, Under inert atmosphere |
| 溶解度 | DMSO（微量、超音波処理）、水（微量）476g/L(100.5℃) |
| pKa（酸解離定数） | -1.38±0.50(Predicted) |
| 外観・状態 | 結晶性粉末 |
| 色 | ベージュから黄橙色 |
| CAS データベース | 138-42-1(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzenesulfonic acid, 4-nitro- (138-42-1) |
化学的特性
BEIGE TO YELLOW-ORANGE CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, 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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 有害性の概要 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Acros Organics MSDS] See 2-Methyl-5-nitrobenzenesulfonic acid, 3-Nitrobenzenesulfonic acid, and Sodium 3-nitrobenzenesulfonate. |
| Hazard Classes and Categories | Skin Corr. 1B (100%)Skin Sens. 1 (33.3%)Eye Dam. 1 (66.7%) |
| 有害作用 | Dermatotoxin - Skin burns.Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors. |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 2305 (NITROBENZENESULPHONIC ACID) |
| 税関コード | 29049090 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi,C |
| hazard_note | Corrosive/Irritant |
| 安全措置（S） | 37/39-26 |
| 危険等級 | 8 |
用途
使用
4-Nitrobenzenesulfonic acid is less important than the ortho and meta isomers because sulfanilic acid and its derivatives are readily available from aniline and acetanilide.
使用
4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.
製法・合成法
調製方法
4-Nitrobenzenesulfonic acid is produced by hydrolysis of 4-nitrobenzenesulfonyl chloride.