3,5-디메틸-4H-1,2,4-트리아졸

1H-1,2,4-Triazole, 3,5-dimethyl-

HCID 139001

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7343-34-2
표준 SMILES: Cc1n[nH]c(C)n1
InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N
분자식: C4H7N3
평균 분자량: 97.12 g/mol
단동위원소 질량: 97.06399722

이름 및 식별자

우선 이름: 1H-1,2,4-Triazole, 3,5-dimethyl-
IUPAC: 3,5-dimethyl-1H-1,2,4-triazole
현지명: 3,5-디메틸-4H-1,2,4-트리아졸
영어명: 3,5-DIMETHYL-4H-1,2,4-TRIAZOLE
분자식: C4H7N3
분자량: 97.12

이름 및 동의어

7343-34-23,5-dimethyl-1H-1,2,4-triazole1H-1,2,4-Triazole, 3,5-dimethyl-DTXSID10223662RefChem:437861DTXCID40146153801-261-03,5-dimethyl-4H-1,2,4-triazole3,5-Dimethyl-1,2,4-triazoleMFCD00656686MFCD00825709STK754403

이름 더 보기

3,5-디메틸-4H-1,2,4-트리아졸1122273,5-Dimethyl-1,2,4-triazo...3,5-Dimethyl-1,2,4-triazole >1H-1,2,4-triazole, 3,5-dimethyl-3,5-dimethyl-4H-1,2,4-triazole(SALTDATA: FREE)

AKOS001106176CS-W0113363,5-dimethyl-1-H-[1,2,4]-triazoleEN300-14315F1062-0019Z57161895BCP113103,5-Dimethyl-[1,2,4]TRIAZOLE

데이터베이스 식별자

CAS: 7343-34-2
PubChem CID: 139001
DTXSID: DTXSID10223662
EC Number: 801-261-0
Nikkaji: J39.076C

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 64

물리화학적 성질

녹는점: 139 to · 139.0 to 144.0 °C
끓는 점: 260 °C · 260°C(lit.)
밀도: 1.6446 · 1.6446 (rough estimate)
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 11.02 · 11.02±0.40(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)
InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N
SMILES: N1C(C)=NC(C)=N1

화학적 성질

White crystal

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 22
hazard_code: Xn
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,5-Dimethyl-4H-1,2,4-triazole is an organic building block that can be used as a ligand. It can be employed in photochemical reactions with [M(CO)₆] (M = chromium, molybdenum, and tungsten) to prepare metal complexes. These complexes are stable in the solid state at low temperatures. In solution, the tungsten compound may also be handled in air, but the chromium and molybdenum compounds are slightly sensitive to air in solution. These compounds are soluble in polar solvents such as acetone and chlorinated solvents.