化工社化工社 化学情報印刷レポート · 研究参考用
2-メチルベンゼンスルホン酸
o-トルエンスルホン酸 · 2-メチルベンゼンスルホン酸 · O-TOLUENESULFONIC ACID · toluene-2-sulphonic acid · Ortho toluene sulfonic acid · Sorafenib Impurity 47 · 2-Toluenesulfonic acid · 2-methylbenzenesulfonylacid
識別子と物理属性
| CAS No. | 88-20-0 |
|---|---|
| 分子式 | C7H8O3S |
| 平均分子量 | 172.2 g/mol |
| 単同位体質量 | 172.01941512 g/mol |
| SMILES | Cc1ccccc1S(=O)(=O)O |
| InChIKey | LBLYYCQCTBFVLH-UHFFFAOYSA-N |
| PubChem CID | 6925 |
| ChEMBL | CHEMBL3306053 |
| ChEBI | CHEBI:173491 |
| EC No. | 201-809-3 |
| DTXSID | DTXSID1045035 |
| 現地名 | 2-メチルベンゼンスルホン酸 |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 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 | 214 |
| Physical Description | Liquid |
| Collision Cross Section | 131.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2044553] |
| 融点 | 67.5°C |
| 沸点 | 272.52°C (rough estimate) |
| 密度 | 1.3692 (rough estimate) |
| 屈折率 | 1.5151 (estimate) |
| 貯蔵条件 | Store at room temperature, keep dry and cool |
| pKa（酸解離定数） | -0.53±0.15(Predicted) |
| 溶解度 | 488.9g/L(32.5℃) |
| InChI | InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10) |
| InChIKey | LBLYYCQCTBFVLH-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=CC=CC=C1C |
| EPAの化学物質情報 | Benzenesulfonic acid, 2-methyl- (88-20-0) |
安全性と法規制
| GHS 分類 | WarningH315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzenesulfonic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl- 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) |
| Hazard Classes and Categories | Skin Irrit. 2 (95.3%) |
| TSCA 収載状態 | TSCA listed |
用途
使用
Natural gas hydrate promotion capabilities of the hydrotope o-Toluenesulfonic Acid as an additive was investigated.