2(3H)-ベンゾチアゾロン

Benzothiazolone

HCID 13625CAS 934-34-9

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

Benzothiazolone934-34-92-HYDROXYBENZOTHIAZOLE2(3H)-Benzothiazolone1,3-Benzothiazol-2-ol2-Benzothiazolinone3H-1,3-benzothiazol-2-one2-oxobenzothiazole7T26K7NG46NSC 7706UNII-7T26K7NG46DTXSID6061315
名称をさらに表示
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%2-ベンゾチアゾロンBenzo[d]thiazol-2(3H)-onebenzo[d]thiazol-2-ol2-Benzothiazolone2,3-dihydro-1,3-benzothiazol-2-oneHYDROXYBENZOTHIAZOLE2-Hydroxybenzothiazole, HPLC 97%
CHEBI:1151963H-benzothiazole-2-oneNSC-7706EINECS 213-281-1Benzothiazol, 2-hydroxy-NSC 26422NSC 33823NSC-26422

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

実験および物理化学的性質

PolymersRubber
LogP1.76
Collision Cross Section · 2 件

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)

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 · 5 件

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

Regulatory InformationChemical: 2(3H)-Benzothiazolone
Hazard Classes and CategoriesAcute Tox. 4 (51.8%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29061990
risk_code
20/21/22
hazard_code
Xn
safety_code
36

化学と産業

用途と製造

General Manufacturing Information2(3H)-Benzothiazolone: ACTIVE
応用分野 · 2 件

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.]

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]

補足説明

定義ChEBI: Benzothiazole substituted with a hydroxy group at the 2-position.

関連反応

17 件

関連ノート

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