2,2'-ジチオジ安息香酸
2,2'-ジチオジ安息香酸 · 2,2'-ジチオビス(安息香酸) · ビス(o-カルボキシルフェニル)ジスルフィド · ジフェニルジサルファイド-2,2'-ジカルボン酸 · 2,2'-ジチオビス安息香酸 · 2,2'-ジチオ二安息香酸 · 2,2-ジチオサチル酸 · 2，2ジチオサチル酸
識別子と物理属性
| CAS No. | 119-80-2 |
|---|---|
| 分子式 | C14H10O4S2 |
| 平均分子量 | 306.4 g/mol |
| 単同位体質量 | 306.0020508 g/mol |
| SMILES | O=C(O)c1ccccc1SSc1ccccc1C(=O)O |
| InChIKey | LBEMXJWGHIEXRA-UHFFFAOYSA-N |
| PubChem CID | 8409 |
| ChEMBL | CHEMBL118378 |
| EC No. | 204-352-8 |
| DTXSID | DTXSID1059498 |
| 現地名 | 2,2'-ジチオジ安息香酸 |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 125 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 6 |
| 回転可能結合数 | 5 |
| 重原子数 | 20 |
| 形式電荷 | 0 |
| 複雑度 | 327 |
| 物質分類 | Other Classes -> Other Aromatic Compounds |
| 溶解度 | Solubility in water: noneDMSO（微量）、メタノール（微量）不溶性 |
| 融点 | 287 - 290 °C287-290 °C(lit.) |
| Physical Description | White to yellow solid[ICSC] Yellow or brown powder[Alfa Aesar MSDS]WHITE-TO-YELLOW POWDER. |
| 沸点 | 416.97°C (rough estimate) |
| 密度 | 1.4555 (rough estimate) |
| 蒸気圧 | 0Pa at 25℃ |
| 屈折率 | 1.4950 (estimate) |
| 貯蔵条件 | Refrigerator |
| pKa（酸解離定数） | 3.02±0.36(Predicted) |
| 外観・状態 | 粉 |
| 色 | 茶色 |
| BRN | 2221810 |
| InChI | 1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18) |
| InChIKey | LBEMXJWGHIEXRA-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1SSc2ccccc2C(O)=O |
| LogP（分配係数） | 1.61 at 25℃ and pH6.2-6.48 |
| CAS データベース | 119-80-2(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzoic acid, 2,2'-dithiobis- (119-80-2) |
化学的特性
brown powder
安全性と法規制
| GHS 分類 | WarningH315 (99.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2063 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 25-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11157Benzoic acid, 2,2'-dithiobis-: Does not have an individual approval but may be used under an appropriate group standard |
| 火災危険 | Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 有害性の概要 | Use protective gloves and glasses when handlingNo listed effects of short-term or long-term exposureProduces corrosive fumes if burned[ICSC] An irritant[Alfa Aesar MSDS] |
| Chemical Dangers | Decomposes on burning. This produces corrosive fumes including sulfur oxides. |
| Hazard Classes and Categories | Skin Irrit. 2 (99.9%) |
| 消火 | Use water spray, foam, powder, carbon dioxide. |
| 応急処置措置 | Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention . |
| 安全保管 | Separated from strong oxidants. Store in an area without drain or sewer access. |
| 漏出処分 | Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Do NOT let this chemical enter the environment. |
| Eye Prevention | Wear safety spectacles. |
用途
用途
有機合成原料。
使用
2,2'-Dithiosalicylic acid is an organosulfur compound produced from dibenzothiophene metabolites that is in turn biodegraded into transient metabolites such as benzoic acid.It is used in the preparation of a new class of anti-HIV-1 agents.
一般的な説明
2,2′-Dithiodibenzoic acid is an sulfhydryl modifying reagent. 2,2′-Dithiodibenzoic acid on cocrystallization with imidazole or 4-methylimidazole affords bis(imidazolium) 2,2′-dithiodibenzoate and 4-methylimidazolium 2-[(2-carboxyphenyl)disulfanyl]benzoate organic salt, respectively. It also cocrystallizes with isonicotinohydrazide from methanol solution to afford the 1:2 cocrystal, 2,2′-dithiodibenzoic acid-isonicotinohydrazide.