化工社化工社 化学情報印刷レポート · 研究参考用
2-フェニルベンゾチアゾール
2-フェニルベンゾチアゾール · 2‐フェニルベンゾチアゾール · 2-フェニル-1,3-ベンゾチアゾール · TIMTEC-BB SBB008076 · 2-Phenylbenzthiazole · 2-PHENYLBENZOTHIAZOLE · 2-phenyl-benzothiazol · 2-Phenylbenzothiazole>Benzothiazole, 2-phenyl-
識別子と物理属性
| CAS No. | 883-93-2 |
|---|---|
| 分子式 | C13H9NS |
| 平均分子量 | 211.28 g/mol |
| 単同位体質量 | 211.04557046 g/mol |
| SMILES | c1ccc(-c2nc3ccccc3s2)cc1 |
| InChIKey | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
| PubChem CID | 13439 |
| ChEMBL | CHEMBL2272273 |
| EC No. | 212-935-3 |
| DTXSID | DTXSID80236946 |
| 現地名 | 2-フェニルベンゾチアゾール |
化学・物理的性質
| XLogP | 4.3 |
|---|---|
| 極性表面積 | 41.1 |
| 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 | 1 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 213 |
| 蒸気圧 | 0.00000484 [mmHg] |
| Physical Description | Grey solid[Acros Organics MSDS] |
| 融点 | 111-113 °C (lit.) |
| 沸点 | 371 °C |
| 密度 | 1.1424 (rough estimate) |
| 屈折率 | 1.5700 (estimate) |
| 引火点 | 371°C |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | アセトニトリル（微量）、DMSO（微量）不溶性 |
| pKa（酸解離定数） | 0.80±0.10(Predicted) |
| 外観・状態 | 個体 |
| 色 | ホワイトからオフホワイト |
| BRN | 141340 |
| InChI | 1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H |
| InChIKey | XBHOUXSGHYZCNH-UHFFFAOYSA-N |
| SMILES | c1ccc(cc1)-c2nc3ccccc3s2 |
| CAS データベース | 883-93-2(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzothiazole, 2-phenyl-(883-93-2) |
化学的特性
grey needle-like crystals
安全性と法規制
| GHS 分類 | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.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 | Benzothiazole, 2-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Intraperitoneal LD50 (mouse) = 1,800 mg/kg[RTECS] May cause irritation[Acros Organics MSDS] See Benzothiazole. |
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | DL5990000 |
| 税関コード | 29342080 |
| 危険文句（R） | 36 |
| 危険表示 | Xi |
| 安全措置（S） | 24/25-26 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2-Phenylbenzothiazole is an organic compound that was detected in water and sediment from sedimentation ponds as a contaminant.