2-히드록시벤조티아졸
Benzothiazolone
기본 정보
- CAS
934-34-9- 표준 SMILES
O=c1[nH]c2ccccc2s1- InChIKey
YEDUAINPPJYDJZ-UHFFFAOYSA-N- 분자식
- C7H5NOS
- 평균 분자량
- 151.19 g/mol
- 단동위원소 질량
- 151.00918478
개요
2-hydroxybenzothiazole is benzothiazole substituted with a hydroxy group at the 2-position.
이름 및 식별자
- 우선 이름
- Benzothiazolone
- IUPAC
- 3H-1,3-benzothiazol-2-one
- 현지명
- 2-히드록시벤조티아졸
- 영어명
- 2-Benzothiazolol
- 분자식
- C7H5NOS
- 분자량
- 151.19
이름 및 동의어
Benzothiazolone934-34-92-HYDROXYBENZOTHIAZOLE2(3H)-Benzothiazolone1,3-Benzothiazol-2-ol2-Benzothiazolinone3H-1,3-benzothiazol-2-one2-oxobenzothiazole7T26K7NG46NSC 7706UNII-7T26K7NG46DTXSID6061315
이름 더 보기
2-하이드록시벤조티아졸2-히드록시벤조티아졸2-벤조티아졸롤Benzo[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
데이터베이스 식별자
- CAS
934-34-9- PubChem CID
- 13625
- DTXSID
DTXSID6061315- ChEMBL
CHEMBL276936- ChEBI
CHEBI:115196- UNII
- 7T26K7NG46
- EC Number
- 213-281-1
- Nikkaji
- J24.621B
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 160
실험 및 물리화학적 성질
PolymersRubber
LogP1.76
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]-
물리화학적 성질
- 녹는점
- 137 · 137-140 °C (lit.)
- 끓는 점
- 360 °C · 360°C (rough estimate)
- 밀도
- 1.217 · 1.2170 (rough estimate)
- 굴절률
- 1.55 · 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
- 산도 계수 (pKa)
- 10.41 · 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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Regulatory InformationChemical: 2(3H)-Benzothiazolone
Hazard Classes and CategoriesAcute Tox. 4 (51.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29061990
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information2(3H)-Benzothiazolone: ACTIVE
응용 분야
용도2-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 설명2-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.
상·하류 제품 정보
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