化工社化工社 化学情報印刷レポート · 研究参考用
ベンゾフロキサン
ベンゾフロキサン · 2,1,3-ベンゾオキサジアゾール1-オキシド · ベンゾフラザン1-オキシド · ベンゾフロキサン, 98% · benzo[c][1,2,5]oxadiazole 1-oxide · BENZOFUROXANE · 3-oxido-2,1,3-benzoxadiazol-3-ium · KIH-403
識別子と物理属性
| CAS No. | 480-96-6 |
|---|---|
| 分子式 | C6H4N2O2 |
| 平均分子量 | 136.11 g/mol |
| 単同位体質量 | 136.02727738 g/mol |
| SMILES | [O-][n+]1onc2ccccc21 |
| InChIKey | OKEAMBAZBICIFP-UHFFFAOYSA-N |
| PubChem CID | 68075 |
| ChEMBL | CHEMBL2413971 |
| EC No. | 207-559-1 |
| DTXSID | DTXSID5060063 |
| 現地名 | ベンゾフロキサン |
化学・物理的性質
| XLogP | 1.4 |
|---|---|
| 極性表面積 | 51.5 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 131 |
| 融点 | 66-69 °C |
| 沸点 | 250.35°C (rough estimate) |
| 密度 | 1.4175 (rough estimate) |
| 蒸気圧 | 5.8Pa at 25℃ |
| 屈折率 | 1.4738 (estimate) |
| 貯蔵条件 | Sealed in dry,2-8°C |
| 溶解度 | アセトン（微量）、クロロホルム（微量）、DMSO（微量）、メタノール（微量）メタノールに可溶。水に不溶。 |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 4.58±0.46(Predicted) |
| 色 | 黄色 |
| BRN | 125112 |
| LogP（分配係数） | 1.43 |
| CAS データベース | 480-96-6(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzofurazan, 1-oxide(480-96-6) |
| EPAの化学物質情報 | 2,1,3-Benzoxadiazole, 1-oxide (480-96-6) |
化学的特性
mustard colored powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 8.5% (4 of 47) of reports.WarningH315 (91.5%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (91.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.2%): 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 4 of 47 reports by companies.There are 6 notifications provided by 43 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 | Status: Active Update: 10-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22876 |
| Hazard Classes and Categories | Skin Irrit. 2 (91.5%)Eye Irrit. 2 (91.5%)STOT SE 3 (87.2%) |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29322090 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (5)-599 |
| 危険表示 | Xi |
| 安全措置（S） | 24/25-36-26 |
用途
使用
Benzofuroxan is used as an oxidant for the preparation of 2-arylsubstituted benzimidazoles, quinoxalines and 1,4-bis(alkylamino)-9,10-anthracenediones. It is also sued in the synthesis of 1,2-dinitrosobenzene.