p-トルイジン-2-スルホン酸
p-トルイジン-2-スルホン酸 · 2-アミノ-5-メチルベンゼンスルホン酸 · 2-アミノ-5-メチルベンゼン-1-スルホン酸 · 3-メチル-6-アミノベンゼン-1-スルホン酸 · 4-アミノトルエン-3-スルホン酸 · 5-メチルオルタニル酸 · 4B酸 · 4-アミノ-3-トルエンスルホン酸
識別子と物理属性
| CAS No. | 88-44-8 |
|---|---|
| 分子式 | C7H9NO3S |
| 平均分子量 | 187.22 g/mol |
| 単同位体質量 | 187.03031415 g/mol |
| SMILES | Cc1ccc(N)c(S(=O)(=O)O)c1 |
| InChIKey | LTPSRQRIPCVMKQ-UHFFFAOYSA-N |
| PubChem CID | 6934 |
| ChEMBL | CHEMBL2143677 |
| EC No. | 201-831-3 |
| DTXSID | DTXSID7026526 |
| 現地名 | p-トルイジン-2-スルホン酸 |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 88.8 |
| 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 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 244 |
| Physical Description | CBIDry Powder |
| Collision Cross Section | 137.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7026526] |
| 融点 | 300 °C |
| 沸点 | 500°C (rough estimate) |
| 密度 | 1.431 |
| 屈折率 | 1.6100 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | 水：20℃で可溶6g/L32g/L(19℃) |
| pKa（酸解離定数） | -1.35±0.42(Predicted) |
| 外観・状態 | powder to crystal |
| 色 | White to Light red to Green |
| BRN | 2211509 |
| InChI | 1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) |
| InChIKey | LTPSRQRIPCVMKQ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(N)c(c1)S(O)(=O)=O |
| LogP（分配係数） | -0.67 at 25℃ |
| CAS データベース | 88-44-8(CAS DataBase Reference) |
| EPAの化学物質情報 | 4-Aminotoluene-3-sulfonic acid (88-44-8) |
化学的特性
BEIGE CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 67.1% (110 of 164) of all reports.DangerH314 (26.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Benzenesulfonic acid, 2-amino-5-methyl-Benzenesulfonic acid, 2-amino-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-amino-5-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)Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13513 |
| Hazard Classes and Categories | Skin Corr. 1B (26.2%) |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | XT6320000 |
| 輸送番号（UN） | UN 2585 8/PG 3 |
| 税関コード | 29214300 |
| 危険文句（R） | 45-34-36 |
| 化審法 | (3)-1978 |
| 危険表示 | T,C,Xi |
| 安全措置（S） | 53-26-27-28-36/37/39-45-28A |
| 危険等級 | 8 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
4-Aminotoluene-3-sulfonic acid is produced by baking p-toluidine sulfate at 180 ℃ and 97 – 101 mbar, dissolving the product in 3 % sodium hydroxide solution, and precipitating the free acid by adding concentrated hydrochloric acid.
使用
4-Aminotoluene-3-sulfonic acid was used to investigate the enrichment of aminobenzoic acids and aminotoluenesulfonic acids using graphitized carbon black (GCB) by solid-phase extraction. It was also used in the synthesis of azobenzene derivatives.
一般的な説明
4-Aminotoluene-3-sulfonic acid acts as Schiff base ligand and forms binary and ternary complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.