6-アミノ-1-ナフトール-3-スルホン酸水和物
6-アミノ-1-ナフトール-3-スルホン酸水和物 · 6-アミノ-1-ナフトール-3-スルホン酸 · 1-ヒドロキシ-6-アミノ-3-ナフタレンスルホン酸 · 7-アミノ-4-ヒドロキシナフタレン-2-スルホン酸 · イソガンマ酸 · 1-ヒドロキシ-6-アミノナフタレン-3-スルホン酸 · 6-アミノ-1-ヒドロキシナフタレン-3-スルホン酸 · 2-アミノ-5-ヒドロキシナフタレン-7-スルホン酸
識別子と物理属性
| CAS No. | 87-02-5 |
|---|---|
| 分子式 | C10H9NO4S |
| 平均分子量 | 239.25 g/mol |
| 単同位体質量 | 239.02522877 g/mol |
| SMILES | Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 |
| InChIKey | KYARBIJYVGJZLB-UHFFFAOYSA-N |
| PubChem CID | 6868 |
| ChEMBL | CHEMBL220259 |
| ChEBI | CHEBI:87316 |
| EC No. | 201-718-9 |
| DTXSID | DTXSID7026520 |
| 現地名 | 6-アミノ-1-ナフトール-3-スルホン酸水和物 |
化学・物理的性質
| XLogP | -0.9 |
|---|---|
| 極性表面積 | 109 |
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 1 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 350 |
| Physical Description | Dry Powder |
| Collision Cross Section | 153.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7026520] |
| 密度 | 1.4338 (rough estimate) |
| 蒸気圧 | 0Pa at 25℃ |
| 屈折率 | 1.6500 (estimate) |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | Slightly soluble in water5g/L at 20℃ |
| pKa（酸解離定数） | -0.28±0.40(Predicted) |
| 外観・状態 | 粉 |
| 色 | 黄色 |
| InChI | InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) |
| InChIKey | KYARBIJYVGJZLB-UHFFFAOYSA-N |
| SMILES | C1=C2C(C=CC(N)=C2)=C(O)C=C1S(O)(=O)=O |
| LogP（分配係数） | -1.39 |
| CAS データベース | 87-02-5(CAS DataBase Reference) |
| EPAの化学物質情報 | 7-Amino-4-hydroxy-2-naphthalenesulfonic acid (87-02-5) |
化学的特性
Gray needles, white when pure. Soluble in hot water; sparingly soluble in cold water. 2-Amino-5-hydroxynaphthalene-7-sulfonic acid [87-02-5]. (7-amino-4-hydroxynaphthalene-2-sulfonic acid), J acid, C10H9NO4S, Mr 239.2, is only slightly soluble (0.1 %) in cold water but readily soluble at 100℃. The alkalimetal salts are readily soluble in water. Diazo compounds are normally coupled with J acid under alkaline conditions with reaction in the 6-position (ortho to hydroxyl); however, under acid conditions, coupling can occur in the 1- position. Reaction with bisulfite gives 4,7-dihydroxynaphthalene-2-sulfonic acid. The N-acylation, Nalkylation, and N-arylation reactions are important.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 78.3% (173 of 221) of all reports.DangerH314 (20.8%): 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 221 reports by companies from 5 notifications to the ECHA C&L Inventory.Not Classified |
|---|---|
| 規制情報 | Chemical: 2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-2-Naphthalenesulfonic acid, 7-amino-4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Naphthalenesulfonic acid, 7-amino-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: 06-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/55922-Naphthalenesulfonic acid, 7-amino-4-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Corr. 1B (20.8%) |
| F | 21 |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | QK1295500 |
| 輸送番号（UN） | UN 2585 8/PG 3 |
| 毒性 | LD50 oral in rat: 11500mg/kg |
| 税関コード | 2922190090 |
| 危険文句（R） | 34 |
| 化審法 | (4)-514 |
| 安衛法 | 変異原性物質 |
| 危険表示 | C |
| 安全措置（S） | 26-27-36/37/39 |
| 危険等級 | 8 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
染料の合成原料
使用
Azo dye intermediate.