2(3H)-ベンゾチアゾロン
2(3H)-ベンゾチアゾロン · ベンゾチアゾール-2(3H)-オン · 2,3-ジヒドロベンゾチアゾール-2-オン · ベンゾチアゾール-2-オール · 2-ヒドロキシベンゾチアゾール · 2-ベンゾチアゾロール · ベンゾチアゾロン · 2-ヒドロキシベンゾチアゾール, 98%
識別子と物理属性
| CAS No. | 934-34-9 |
|---|---|
| 分子式 | C7H5NOS |
| 平均分子量 | 151.19 g/mol |
| 単同位体質量 | 151.00918478 g/mol |
| SMILES | O=c1[nH]c2ccccc2s1 |
| InChIKey | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
| PubChem CID | 13625 |
| ChEMBL | CHEMBL276936 |
| ChEBI | CHEBI:115196 |
| EC No. | 213-281-1 |
| DTXSID | DTXSID6061315 |
| 現地名 | 2(3H)-ベンゾチアゾロン |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 54.4 |
| 水素結合供与体数 | 1 |
| 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 | 160 |
| Polymers | Rubber |
| LogP（分配係数） | 1.76 |
| Collision Cross Section | 123.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6061315]123.75 Ų [M-H]- |
| 融点 | 137-140 °C (lit.) |
| 沸点 | 360°C (rough estimate) |
| 密度 | 1.2170 (rough estimate) |
| 屈折率 | 1.5500 (estimate) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム（微量、超音波処理）、DMSO（微量） |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 10.41±0.20(Predicted) |
| 色 | ホワイトからオフホワイト |
| InChI | 1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
| InChIKey | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
| SMILES | Oc1nc2ccccc2s1 |
| LogP（分配係数） | 1.760 |
| CAS データベース | 934-34-9(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Benzothiazolol (keto form)(934-34-9) |
| EPAの化学物質情報 | 2(3H)-Benzothiazolone (934-34-9) |
化学的特性
off-white to light brown crystalline powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 43.5% (37 of 85) of reports.WarningH302 (51.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 85 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 2(3H)-Benzothiazolone |
| Hazard Classes and Categories | Acute Tox. 4 (51.8%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29061990 |
| 危険文句（R） | 20/21/22 |
| 危険表示 | Xn |
| 安全措置（S） | 36 |
| 危険等級 | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2-Hydroxybenzothiazole may be employed as carbon, nitrogen and energy supplement in the bacterial cultures. It may be used in the preparation of insulating thin polymer (<0.1μm), via electropolymerization.
一般的な説明
2-Hydroxybenzothiazole (2-OHBT) is a 2-substituted benzothiazole. It is a tautomer of 2-benzothiazolinone. Its enthalpy of formation in the gas phase has been determined using high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level of theory. Polarized IR spectra of the hydrogen-bonded molecular crystals of 2-OHBT have been studied. Oxidation of 2-OHBT using H2O2/UV and iron(III) photoassisted Fenton techniques have been reported. 2-OHBT is released into wastewaters during the industrial production of 2-mercaptobenzothiazole, a rubber vulcanization accelerator. The anodic oxidation of 2-OHBT on copper, iron and platinum in alcohol and alcohol-water solutions by cyclic polarization and chronoamperometry has been reported.
製法・合成法
純化方法
Crystallise it from aqueous EtOH or water. [Hoggarth J Chem Soc 3314 1949, Hunter J Chem Soc 135 1930, Beilstein 27 H 182, 27 I 270, 27 II 225, 27 III/IV 2693.]