기본 정보
- CAS
136-85-6- 표준 SMILES
Cc1ccc2n[nH]nc2c1- InChIKey
LRUDIIUSNGCQKF-UHFFFAOYSA-N- 분자식
- C7H7N3
- 평균 분자량
- 133.15 g/mol
- 단동위원소 질량
- 133.06399722
개요
5-methyl-1H-benzotriazole is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.
이름 및 식별자
- 우선 이름
- 5-Methyl-1H-benzotriazole
- IUPAC
- 5-methyl-2H-benzotriazole
- 영어명
- 5-Methyl-1H-benzotriazole
- 분자식
- C7H7N3
- 분자량
- 133.15
이름 및 동의어
5-Methyl-1H-benzotriazole136-85-65-MethylbenzotriazoleTolutriazole5-Tolyltriazole1H-BENZOTRIAZOLE, 5-METHYL-6-Methylbenzotriazole5-Methyl-1,2,3-benzotriazole6-Methyl-1,2,3-benzotriazole1H-Benzotriazole, 6-methyl-DTXSID1038743O9DI72TU6U
이름 더 보기
TOLYTRIAZOLE5MBT5-methyl-1h-benzotriazol6-Methyl-1H-benzotriazoleRetrocure GVulkalent TMAzimidotoluenem-Tolylazoimide
NSC-122012CHEBI:83455METHYL-1H-BENZOTRIAZOLE. 5-RefChem:53321205-265-85-Methyl-1H-benzo[d][1,2,3]triazole5-methyl-2H-benzotriazole6-tolyltriazole
데이터베이스 식별자
- CAS
136-85-6- PubChem CID
- 8705
- DTXSID
DTXSID1038743- ChEMBL
CHEMBL2148100- ChEBI
CHEBI:83455- UNII
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 41.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 126
실험 및 물리화학적 성질
Chemical ClassesWaste-water effluent contaminant
PolymersRubber
LogP1.89
Physical DescriptionLarge Crystals
Collision Cross Section
124.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1038743]
124.64 Ų [M-H]-
물리화학적 성질
- 녹는점
- 80 · 80-82 °C(lit.)
- 끓는 점
- 210 · 210-212 °C12 mm Hg(lit.)
- 밀도
- 1.1873 · 1.1873 (rough estimate)
- 증기압
- 0.001 Pa · 0.001Pa at 25℃
- 굴절률
- 1.5341 · 1.5341 (estimate)
- 인화점
- 210 · 210-212°C/12mm
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 8.74 · 8.74±0.40(Predicted)
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 0.5% (1 of 202) of reports.
Danger
H302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 202 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1H-Benzotriazole, 6-methyl-
1H-Benzotriazole, 6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Benzotriazole, 6-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23746
1H-Benzotriazole, 5-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (99%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
5-Methyl-1H-benzotriazole
Waste-water effluent contaminant
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
화학 및 산업
용도 및 제조
U.S. Production2023: 550,000 - <1,000,000 lb
Consumer UsesCorrosion inhibitor
Industry UsesIntermediate
Use ClassificationCorrosion inhibitors -> Transformation products
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1H-Benzotriazole, 6-methyl-: ACTIVE
응용 분야
용도5-Methyl-1H-benzotriazole was used in determination of benzothiazoles and benzotriazoles in waste water samples by GC-MS. It is also used as a potential nitrification inhibitor of urea fertilizer in agricultural soils.
일반 설명5-Methyl-1H-benzotriazole is an active component of aircraft deicing and anti-icing fluid. It prevents the corrosion of copper and brass in a variety of corrosive environments.
용도5-메틸-1H-벤조트리아졸은 고순도 부식 방지제입니다. 주로 구리 및 구리 합금의 녹 방지제 또는 전자 세척액의 부식 방지 첨가제로 사용됩니다. 이 물질의 부식 억제 효율은 벤조트리아졸(BTA)보다 높습니다. 5-메틸-1H-벤조트리아졸을 함유한 HEDP 전해액에 Cl⁻ 이온을 첨가하면 더 높은 양극 전위에서도 부식 억제 능력이 향상됩니다[1].
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