4-브로모-3,5-디메틸피라졸

4-bromo-3,5-dimethyl-1H-pyrazole

HCID 76937CAS 3398-16-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1n[nH]c(C)c1Br
InChIKey: RISOHYOEPYWKOB-UHFFFAOYSA-N
분자식: C5H7BrN2
평균 분자량: 175.03 g/mol
단동위원소 질량: 173.97926032

이름 및 식별자

우선 이름: 4-bromo-3,5-dimethyl-1H-pyrazole
IUPAC: 4-bromo-3,5-dimethyl-1H-pyrazole
현지명: 4-브로모-3,5-디메틸피라졸
영어명: 4-Bromo-3,5-dimethylpyrazole
분자식: C5H7BrN2
분자량: 175.03

이름 및 동의어

4-Bromo-3,5-dimethyl-1H-pyrazoleRefChem:519831222-263-24-Bromo-3,5-dimethylpyrazole3398-16-1Pyrazole, 4-bromo-3,5-dimethyl-MFCD000052421H-Pyrazole, 4-bromo-3,5-dimethyl-GF 123,5-Dimethyl-4-bromopyrazoleEINECS 222-263-2NSC 50564

이름 더 보기

4-브로모-3,5-디메틸피라졸AKOS B001459AKOS PAO-1351BUTTPARK 47\04-31VITAS-BB TBB000654IFLAB-BB F0900-0030Bromo-3,5-dimethylpyrazole4-bromo-3,5-dimethyl-pyrazol

3AT7M73HWM4-bromanyl-3,5-dimethyl-1~{H}-pyrazole4-Bromo-3,5-dimethyl-pyrazoleNSC-50564STK2608574-Bromo-3,5-dimethylpyrazole, 99%F0900-0030NCGC00330699-01

데이터베이스 식별자

CAS: 3398-16-1
PubChem CID: 76937
DTXSID: DTXSID40187586
UNII: 3AT7M73HWM
EC Number: 222-263-2
Nikkaji: J205.501E

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 86.5

물리화학적 성질

녹는점: 123 · 123-125 °C(lit.)
끓는 점: 269.1 · 269.1±35.0 °C(Predicted)
밀도: 1.595 · 1.595
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 13.83 · 13.83±0.50(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 108534 · 108534
InChI: InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey: RISOHYOEPYWKOB-UHFFFAOYSA-N
SMILES: N1C(C)=C(Br)C(C)=N1

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.