化工社化工社 化学情報印刷レポート · 研究参考用
グリコールウリル
グリコールウリル · 3a,4,5,6,6a-ペンタヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,3H)-ジオン · 4,5-ウレイレンイミダゾリジン-2-オン · 3,3a,6,6a-テトラヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,4H)-ジオン · アセチレン尿素 · アセチレンジウレイン · テトラヒドロイミダゾ[4,5-d]イミダゾール-2,5(1H,3H)-ジオン · オクタヒドロイミダゾ[4,5-d]イミダゾール-2,5-ジオン
識別子と物理属性
| CAS No. | 496-46-8 |
|---|---|
| 分子式 | C4H6N4O2 |
| 平均分子量 | 142.12 g/mol |
| 単同位体質量 | 142.04907545 g/mol |
| SMILES | O=C1NC2NC(=O)NC2N1 |
| InChIKey | VPVSTMAPERLKKM-UHFFFAOYSA-N |
| PubChem CID | 62347 |
| ChEMBL | CHEMBL3182837 |
| ChEBI | CHEBI:42946 |
| EC No. | 207-821-5 |
| DTXSID | DTXSID6031380 |
| 現地名 | グリコールウリル |
化学・物理的性質
| XLogP | -1.6 |
|---|---|
| 極性表面積 | 82.3 |
| 水素結合供与体数 | 4 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 165 |
| Physical Description | Other SolidLiquid[Merck Index] Beige powder[Sigma-Aldrich MSDS] |
| 融点 | >300 °C (lit.) |
| 沸点 | 259.66°C (rough estimate) |
| 密度 | 1.4926 (rough estimate) |
| 蒸気圧 | 0Pa at 25℃ |
| 屈折率 | 1.8500 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | 15g/リットル1.8g/L at 20℃ |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 12.91±0.20(Predicted) |
| 色 | White to Almost white |
| Merck | 14,93 |
| BRN | 128826 |
| InChI | 1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10) |
| InChIKey | VPVSTMAPERLKKM-UHFFFAOYSA-N |
| SMILES | O=C1NC2NC(=O)NC2N1 |
| LogP（分配係数） | -3.28 |
| CAS データベース | 496-46-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Glycoluril(496-46-8) |
| EPAの化学物質情報 | Glycoluril (496-46-8) |
化学的特性
WHITE TO VERY SLIGHTLY YELLOW CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 14.9% (7 of 47) of reports.WarningH302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 7 of 47 reports by companies.There is 1 notification provided by 40 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: Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro- 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: 08-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24399Status: Active Update: 11-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18710Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-: 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. |
| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| 有害性の概要 | May cause irritationHarmful by ingestion[Sigma-Aldrich MSDS] See Urea. |
| Hazard Classes and Categories | Acute Tox. 4 (85.1%) |
| Protective Action Criteria (PAC) | 30 [mg/m3]330 [mg/m3] |
用途
使用
For derivatives glycoluril, glycoluril resins