CAS 23579-79-5 3,5-Dibromo-1-methyl-1H-1,2,4-triazole (HCID 17186052)

기본 정보

CAS: 23579-79-5
표준 SMILES: Cn1nc(Br)nc1Br
InChIKey: OAPQSGTTZLYWJB-UHFFFAOYSA-N
분자식: C3H3Br2N3
평균 분자량: 240.88 g/mol
단동위원소 질량: 238.8693713

이름 및 식별자

우선 이름: 3,5-Dibromo-1-methyl-1H-1,2,4-triazole
IUPAC: 3,5-dibromo-1-methyl-1,2,4-triazole
현지명: 3,5-디브로모-1-메틸-1H-1,2,4-트리아졸
영어명: 3,5-Dibromo-1-methyl-1H-1,2,4-triazole
분자식: C3H3Br2N3
분자량: 240.88

이름 및 동의어

3,5-dibromo-1-methyl-1H-1,2,4-triazole23579-79-5DTXSID90589379RefChem:271558DTXCID50540143836-972-53,5-dibromo-1-methyl-1,2,4-triazole1H-1,2,4-Triazole, 3,5-dibromo-1-methyl-MFCD09426402SCHEMBL6915240STK361423AKOS003405694

이름 더 보기

3,5-디브로모-1-메틸-1H-1,2,4-트리아졸3,5-dibroMoMethyl-1,2,4-triazoleMethyl-3,5-dibroMo-1,2,4-triazole1-Methyl-3,5-dibroMo-1,2,4-triazole1-Methyl-3,5-dibroMo-1H-1,2,4-triazole

AS-10100SY038602CS-0061739ALBB-017645SBB05461835-Dibromo-1-methyl-1H-124-triazoleDB-112391EN300-248848

데이터베이스 식별자

CAS: 23579-79-5
PubChem CID: 17186052
DTXSID: DTXSID90589379
EC Number: 836-972-5
Nikkaji: J2.810.818D

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 30.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 88.6

물리화학적 성질

끓는 점: 326.6 · 326.6±25.0 °C(Predicted)
밀도: 2.49 · 2.49±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -1.31 · -1.31±0.10(Predicted)
InChI: InChI=1S/C3H3Br2N3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKey: OAPQSGTTZLYWJB-UHFFFAOYSA-N
SMILES: N1(C)C(Br)=NC(Br)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야

용도3,5-Dibromo-1-methyl-1H-1,2,4-triazole is an intermediate in the preparation of modulators of Rho-associated protein kinase.

상·하류 제품 정보

상류 원료

공급사57 곳

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