基本情報
- 標準SMILES
O=c1[nH]c2ccccc2s1- InChIKey
YEDUAINPPJYDJZ-UHFFFAOYSA-N- 分子式
- C7H5NOS
- 平均分子量
- 151.19 g/mol
- 単同位体質量
- 151.00918478
概要
2-hydroxybenzothiazole is benzothiazole substituted with a hydroxy group at the 2-position.
名称と識別子
- 優先名称
- Benzothiazolone
- IUPAC
- 3H-1,3-benzothiazol-2-one
- 現地名
- 2(3H)-ベンゾチアゾロン
- 英語名
- 2-Benzothiazolol
- 分子式
- C7H5NOS
- 分子量
- 151.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
934-34-9- PubChem CID
- 13625
- DTXSID
DTXSID6061315- ChEMBL
CHEMBL276936- ChEBI
CHEBI:115196- UNII
- 7T26K7NG46
- EC Number
- 213-281-1
- Nikkaji
- J24.621B
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 54.4 Ų
- 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
実験および物理化学的性質
Collision Cross Section
123.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6061315]
123.75 Ų [M-H]-
物理化学的性質
- 融点
- 137 · 137-140 °C (lit.)
- 沸点
- 360 °C · 360°C (rough estimate)
- 比重(密度)
- 1.217 · 1.2170 (rough estimate)
- 屈折率
- 1.55 · 1.5500 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- クロロホルム(微量、超音波処理)、DMSO(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 10.41 · 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
- 1.76 · 1.760
- CAS データベース
- 934 · 934-34-9(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Benzothiazolol (keto form)(934-34-9)
- EPAの化学物質情報
- 2 · 2(3H)-Benzothiazolone (934-34-9)
化学的性質
化学的特性off-white to light brown crystalline powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 43.5% (37 of 85) of reports.
Warning
H302 (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.
危険有害性情報
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29061990
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
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.
調製方法
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.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: Benzothiazole substituted with a hydroxy group at the 2-position.
関連反応
関連ノート
読み込み中…