3,5-BIS(트리플루오로메틸)피라졸

3,5-Bis(trifluoromethyl)pyrazole

HCID 518991

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 14704-41-7
표준 SMILES: FC(F)(F)c1cc(C(F)(F)F)[nH]n1
InChIKey: NGDDUAYSWPUSLX-UHFFFAOYSA-N
분자식: C5H2F6N2
평균 분자량: 204.07 g/mol
단동위원소 질량: 204.01221738

이름 및 식별자

우선 이름: 3,5-Bis(trifluoromethyl)pyrazole
IUPAC: 3,5-bis(trifluoromethyl)-1H-pyrazole
현지명: 3,5-BIS(트리플루오로메틸)피라졸
영어명: 3,5-BIS(TRIFLUOROMETHYL)PYRAZOLE
분자식: C5H2F6N2
분자량: 204.07

이름 및 동의어

3,5-Bis(trifluoromethyl)pyrazoleRefChem:486562625-440-63,5-Bis(trifluoromethyl)-1H-pyrazole14704-41-71H-Pyrazole, 3,5-bis(trifluoromethyl)-MFCD001536723,5-Bis-trifluoromethyl-1H-pyrazoleC5H2F6N23,3-Bis(trifluoromethyl)pyrazol3,5-Bis(trifluoromethyl)pyrazolAKOS005747069

이름 더 보기

3,5-BIS(트리플루오로메틸)피라졸TIMTEC-BB SBB0066833,5-DI(TRIFLUOROMETHYL)PYRAZOLE3,5-Bis(trfluoromethyl)pyrazole3,5-Bis(trifluormethyl)pyrazole3,5-Di(trifluoromethyl)-1H-pyrazole3,5-Bis(trifluoromethyl)pyrazole97%3,5-Bis(trifluoromethyl)pyrazole 97%

PS-81563,5-Bis(trifluoromethyl)pyrazole, 99%3,5-Bis(trifluoromethyl)-1H-pyrazole #SY037535EN300-152485bis(trifluoromethyl)pyrazoleSCHEMBL20108SCHEMBL192808

데이터베이스 식별자

CAS: 14704-41-7
PubChem CID: 518991
DTXSID: DTXSID60333866
EC Number: 625-440-6
Nikkaji: J405.331A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 184

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation

물리화학적 성질

녹는점: 83 · 83-85 °C(lit.)
끓는 점: 147 °C · 147°C(lit.)
밀도: 1.5672 · 1.5672 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 7.12 · 7.12±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C5H2F6N2/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H,(H,12,13)
InChIKey: NGDDUAYSWPUSLX-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cc([nH]n1)C(F)(F)F

화학적 성질

colorless to light yellow 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.