ネオクプロイン0.5水和物
ネオクプロイン0.5水和物 · ネオクプロイン · 2,9-ジメチル-1,10-フェナントロリン · クプロイン,ネオ · 2,9-ジメチル-1,10-フェナントロリン0.5水和物(ネオクプロイン 0.5水和物) · ネオクプロイン 0.5水和物 · 2,9-DIMETHYL-1,10-PHENANTHROLINE · DMPHEN
識別子と物理属性
| CAS No. | 484-11-7 |
|---|---|
| 分子式 | C14H12N2 |
| 平均分子量 | 208.26 g/mol |
| 単同位体質量 | 208.10004839 g/mol |
| SMILES | Cc1ccc2ccc3ccc(C)nc3c2n1 |
| InChIKey | IYRGXJIJGHOCFS-UHFFFAOYSA-N |
| PubChem CID | 65237 |
| ChEMBL | CHEMBL375781 |
| ChEBI | CHEBI:91222 |
| EC No. | 207-601-9 |
| DTXSID | DTXSID5060065 |
| 現地名 | ネオクプロイン0.5水和物 |
化学・物理的性質
| XLogP | 3.3 |
|---|---|
| 極性表面積 | 25.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 227 |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| 融点 | 159-164 °C |
| 沸点 | 337.46°C (rough estimate) |
| 密度 | 1.1345 (rough estimate) |
| 屈折率 | 1.6152 (estimate) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | メタノール: 0.1 g/mL、透明わずかに溶ける |
| 外観・状態 | 結晶性 |
| pKa（酸解離定数） | 6.01±0.30(Predicted) |
| 色 | 白からベージュ |
| Merck | 6449 |
| InChI | 1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3 |
| InChIKey | IYRGXJIJGHOCFS-UHFFFAOYSA-N |
| SMILES | Cc1ccc2ccc3ccc(C)nc3c2n1 |
| CAS データベース | 484-11-7(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,10-Phenanthroline, 2,9-dimethyl-(484-11-7) |
| EPAの化学物質情報 | 1,10-Phenanthroline, 2,9-dimethyl- (484-11-7) |
化学的特性
Neocuproine is a off-white to very pale yellow crystalline powder, in the presence of reducing agents it reacts with copper to give a copper(I) complex of composition MA2 and of tetrahedral symmetry.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.WarningH315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (93.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 47 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 47 reports by companies.There are 8 notifications provided by 46 of 47 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: 1,10-Phenanthroline, 2,9-dimethyl-1,10-Phenanthroline, 2,9-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A skin and strong eye irritant[Sigma-Aldrich MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (80%)Skin Irrit. 2 (97.9%)Eye Irrit. 2A (93.6%)STOT SE 3 (95.7%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29339990 |
| 危険文句（R） | 36/37/38-20/21/22-22 |
| 危険表示 |
用途
使用
Due to the steric hindrance of the methyl groups attached to the carbon atoms adjacent to the nitrogen donor atoms of phenanthroline, the reagent does not give the low spin vivid red complex characteristic of phenanthroline derivatives with iron(II). However, in the presence of reducing agents it reacts with copper to give a copper(I) complex of composition MA2 and of tetrahedral symmetry. This chelate is insoluble in water and can be extracted by chloroform in which the absorption maximum of the complex appears at 457 nm. In this way the concentration of the complex can be measured. The method is suitable for the determination of copper in iron, manganese and vanadium ores even in the presence of aluminium, germanium, titanium and silicon. Neocuproine is today considered one of the most selective reagents. Unfortunately, it is rather expensive. 2,3-bis-(2-pyridyl)quinoxaline, prepared by Belcher et al. by condensation of o-diketone, 2,2'-dipyridyl and 0-phenylenediamine(44) contains the functional grouping characteristic of cuproine; it is quite suitable for the determination of copper and it is cheap. Starting with various substituted o-phenylene-diamines Belcher synthesized 25 different quinoxaline derivatives, of which 2,3-bis-[2-(-methyl)-pyridyl)]quinoxaline proved to be identical with neocuproine as regards analytical selectivity. Besides copper, titanium(III) is the only metal ion which gives a colour reaction with the reagent. However, the coloured titanium(III) complex is formed only at lower pH and hence it does not interfere with the determination of copper. The copper complex of the reagent can be extracted quantitatively with isopentyl alcohol usually as a perchlorate ion pair.
製法・合成法
純化方法
Purifiy it as the hemihydrate by crystallisation from water and as the anhydrous base from *benzene. [Beilstein 23/8 V 527.]