p-フェノールスルホン酸水和物
p-フェノールスルホン酸水和物 · 4-ヒドロキシ-1-ベンゼンスルホン酸 · p-ヒドロキシベンゼンスルホン酸 · 4-ヒドロキシベンゼンスルホン酸 · p-フェノールスルホン酸 · p-フェノルスルホン酸 · pフェノ-ルスルホン酸 · ｐフェノルスルホン酸
識別子と物理属性
| CAS No. | 98-67-9 |
|---|---|
| 分子式 | C6H6O4S |
| 平均分子量 | 174.18 g/mol |
| 単同位体質量 | 173.99867984 g/mol |
| SMILES | O=S(=O)(O)c1ccc(O)cc1 |
| InChIKey | FEPBITJSIHRMRT-UHFFFAOYSA-N |
| PubChem CID | 4765 |
| ChEMBL | CHEMBL1398657 |
| ChEBI | CHEBI:32354 |
| EC No. | 202-691-6 |
| DTXSID | DTXSID1046421 |
| 現地名 | p-フェノールスルホン酸水和物 |
化学・物理的性質
| XLogP | 0.2 |
|---|---|
| 極性表面積 | 83 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 207 |
| 密度 | 1.3371.337 @25 °C1.337 g/mL at 25 °C |
| Color/Form | NEEDLES |
| 溶解度 | MISCIBLE WITH WATER, ALCOHOLWater (Slightly)水に溶ける。 |
| 蒸気圧 | 0.00000033 [mmHg]69.8Pa at 20℃ |
| 屈折率 | Index of Refraction = 1.4890 at 20 °Cn20/D 1.489 |
| Physical Description | LiquidDeliquescent solid[Merck Index] Viscous brown liquid (65% wt. solution in water)[MSDSonline] |
| Other Experimental Properties | DELIQUESCENT |
| 融点 | 52 °C |
| 沸点 | 275.14°C (rough estimate) |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 9.11(at 25℃) |
| 色 | White to Light yellow to Light red |
| 比重 | 1.337 |
| Merck | 14,7246 |
| BRN | 1869034 |
| ヘンリー定数 | 3.8×107 mol/(m3Pa) at 25℃, HSDB (2015) |
| 安定性 | 安定。可燃性。強力な酸化剤とは相容れない。 |
| InChI | 1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) |
| InChIKey | FEPBITJSIHRMRT-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1)S(O)(=O)=O |
| LogP（分配係数） | 0.41 at 25℃ |
| CAS データベース | 98-67-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenesulfonic acid, 4-hydroxy-(98-67-9) |
| EPAの化学物質情報 | p-Phenolsulfonic acid (98-67-9) |
化学的特性
yellowish oily liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.3% (1 of 341) of reports.DangerH290 (68.9%): May be corrosive to metals [Warning Corrosive to Metals]H302 (48.7%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (99.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (87.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (30.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 341 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 341 reports by companies.There are 16 notifications provided by 340 of 341 reports by companies with hazard statement code(s).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. |
|---|---|
| 規制情報 | Chemical: Benzenesulfonic acid, 4-hydroxy-Benzenesulfonic acid, 4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 31-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14998Status: Active Update: 05-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18559Benzenesulfonic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 火災危険 | · Combustible material: may burn but does not ignite readily.· When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. |
用途
用途
薬剤、染料の製造における中間体
説明
4-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It is functionally related to a phenol. Results obtained in a comparative study using the disulfide-bridge containing peptide deaminoarginine-vasopressin and several commonly used matrices indicate that the reduction-inhibiting efficiency of 4-hydroxy benzene sulfonic acid is comparable to that of 3-nitrobenzyl alcohol while reduction is found to be important in matrices such as thioglycerol and glycerol. Experiments conducted on peptides such as met-enkephalin and bradykinin, nucleosides and other polar compounds reveal that 4-hydroxybenzenesulfonic acid is a good solvent and has physical properties similar to glycerol. This new matrix material is a radical scavenger, is surface active, allows persistent secondary-ion beams, and produces a low background signal[1].
使用
4-Hydroxybenzenesulfonic Acid is used as a redox-mediator in the laccase-catalyzed degradation of indigo, a textile dye. Also used in oilfield chemicals, metal working, and as a polymerization catalyst.
製法・合成法
調製方法
The synthesis of 4-Hydroxybenzenesulfonic acid is as follows：Phenol (25 kg) and 96% sulfuricacid(28 kg) are heated to 50 ℃; then1.25 kg additional sulfuric acid is added and the reaction mixture is heated at 110 ℃ for 5 – 6 h. Reaction water, together with about 5% of the phenol, is distilled off during this period. Yield 95%.