2-히드록시벤조티아졸
2-하이드록시벤조티아졸 · 2-히드록시벤조티아졸 · 2-벤조티아졸롤 · 2-HYDROXYBENZOTHIAZOLE · 2(3H)-BENZOTHIAZOLONE · Benzo[d]thiazol-2(3H)-one · BENZOTHIAZOLONE · benzo[d]thiazol-2-ol
식별자 및 물리적 특성
| CAS No. | 934-34-9 |
|---|---|
| 분자식 | C7H5NOS |
| 평균 분자량 | 151.19 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 2-히드록시벤조티아졸 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 160 |
| Polymers | Rubber |
| LogP(분배 계수) | 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]- |
| 녹는점 | 137-140 °C (lit.) |
| 끓는 점 | 360°C (rough estimate) |
| 밀도 | 1.2170 (rough estimate) |
| 굴절률 | 1.5500 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨, 초음파 처리), DMSO(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 10.41±0.20(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 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(분배 계수) | 1.760 |
| NIST | 2-Benzothiazolol (keto form)(934-34-9) |
| EPA | 2(3H)-Benzothiazolone (934-34-9) |
화학적 성질
off-white to light brown crystalline powder
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | Chemical: 2(3H)-Benzothiazolone |
| Hazard Classes and Categories | Acute Tox. 4 (51.8%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29061990 |
| 위험 문구(R) | 20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36 |
| 위험 등급 | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
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.
일반 설명
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.