4-クロロベンゼンスルホン酸水和物
4-クロロベンゼンスルホン酸水和物 · P-クロロベンゼンスルホン酸 · 4-クロロベンゼンスルホン酸n水和物 · P‐クロロベンゼンスルホン酸 · 4-クロロベンゼンスルホン酸 HYDRATE · 4-クロロベンゼンスルホン酸 · P-CHLOROBENZENESULFONIC ACID · chlorobenzenesulfonic acid
識別子と物理属性
| CAS No. | 98-66-8 |
|---|---|
| 分子式 | C6H5ClO3S |
| 平均分子量 | 192.62 g/mol |
| 単同位体質量 | 191.9647927 g/mol |
| SMILES | O=S(=O)(O)c1ccc(Cl)cc1 |
| InChIKey | RJWBTWIBUIGANW-UHFFFAOYSA-N |
| PubChem CID | 7400 |
| ChEMBL | CHEMBL1224628 |
| EC No. | 202-690-0 |
| DTXSID | DTXSID7044473 |
| 現地名 | 4-クロロベンゼンスルホン酸水和物 |
化学・物理的性質
| XLogP | 0.6 |
|---|---|
| 極性表面積 | 62.8 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 210 |
| 融点 | 67 °C102 °C |
| Collision Cross Section | 133.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7044473] |
| 沸点 | 149 °C/22 mmHg (lit.) |
| 密度 | 1.449 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | Chloroform (Slightly), Methanol (Sparingly)非常にかすかな濁り |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | -0.83±0.50(Predicted) |
| 色 | White to Light yellow to Light orange |
| Merck | 14,2122 |
| 安定性 | 安定。強力な酸化剤とは相容れない。 |
| InChI | 1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10) |
| InChIKey | RJWBTWIBUIGANW-UHFFFAOYSA-N |
| SMILES | OS(=O)(=O)c1ccc(Cl)cc1 |
| CAS データベース | 98-66-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 4-Chlorobenzene sulfonic acid(98-66-8) |
| EPAの化学物質情報 | Benzenesulfonic acid, 4-chloro- (98-66-8) |
化学的特性
greyish-beige flaked solid
安全性と法規制
| GHS 分類 | DangerH302 (90.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 61 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 13-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18843 |
| Hazard Classes and Categories | Acute Tox. 4 (90.2%) |
| Protective Action Criteria (PAC) | 1.5 [mg/m3]17 [mg/m3]99 [mg/m3] |
| RAIS Toxicity Values | 0.1SCREEN CurrentPPRTV Current |
| EPA Provisional Peer-Reviewed Toxicity Values | p-Chlorobenzene sulfonic acidPDF DocumentInadequate information to assess carcinogenic potential2017 |
| Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 | 6.30e+038.20e+042.00e+031.00e+024.70e-011.00e-01 |
| Hazard Quotient Level 3 or Cancer Risk Level 1E-04 | 1.90e+042.50e+056.00e+031.00e+021.00e-01Volatile |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DB5074000 |
| 輸送番号（UN） | UN 2583 8/PG 2 |
| 税関コード |
用途
用途
有機合成原料。
説明
4-Chlorobenzenesulfonic acid is soluble in water and ethanol. Prepared by sulfonation of chlorobenzene with sulfuric acid; the water formed in the reaction is removed continuously. It can be hydrolyzed to chlorobenzene with steam at 190℃ and is used in the manufacture of 4-chloro-3-nitroben- zenesulfonic acid.
使用
4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.
一般的な説明
4-Chlorobenzenesulfonic acid is the major polar by-product formed during the chemical synthesis of 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)ethane (DDT).