3-(트리플루오로메틸)피라졸

3-(Trifluoromethyl)pyrazole

HCID 1807034

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 20154-03-4
표준 SMILES: FC(F)(F)c1ccn[nH]1
InChIKey: PYXNITNKYBLBMW-UHFFFAOYSA-N
분자식: C4H3F3N2
평균 분자량: 136.08 g/mol
단동위원소 질량: 136.02483276

개요

3-(Trifluoromethyl)-1H-pyrazole is a member of pyrazoles.

이름 및 식별자

우선 이름: 3-(Trifluoromethyl)pyrazole
IUPAC: 5-(trifluoromethyl)-1H-pyrazole
현지명: 3-(트리플루오로메틸)피라졸
영어명: 3-(Trifluoromethyl)pyrazole
분자식: C4H3F3N2
분자량: 136.08

이름 및 동의어

3-(Trifluoromethyl)pyrazoleRefChem:496422628-556-520154-03-45-(trifluoromethyl)-1H-pyrazole3-(trifluoromethyl)-1H-pyrazole1087160-38-01H-Pyrazole, 3-(trifluoromethyl)-3-TrifluoromethylpyrazoleMFCD001150183-trifluoromethyl-1h-pyrazole5-Trifluoromethyl-1H-pyrazole

이름 더 보기

3-(트리플루오로메틸)피라졸AKOS B018777AKOS PAO-1199BUTTPARK 29\08-71TIMTEC-BB SBB000068ART-CHEM-BB B0187773-(trifloromethyl)-1H-pyrazole3-(Trifluoromethyl)pyrazole 99%

trifluoromethylpyrazole3-trifluoromethyl pyrazole3-trifluoromethyl-pyrazoleMFCD098605823-(trifluormethyl)-pyrazoleSCHEMBL158876AB03471EN300-42356

데이터베이스 식별자

CAS: 20154-03-4
PubChem CID: 1807034
DTXSID: DTXSID00942198
ChEBI: CHEBI:195142
EC Number: 628-556-5
Nikkaji: J1.026.881H、J601.181K

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 100

물리화학적 성질

녹는점: 45 · 45-47 °C (lit.)
끓는 점: 70 °C/2 · 70 °C/2 mmHg (lit.)
밀도: 1.3931 · 1.3931 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 10.56 · 10.56±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 1564179 · 1564179
InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKey: PYXNITNKYBLBMW-UHFFFAOYSA-N
SMILES: N1C=CC(C(F)(F)F)=N1

화학적 성질

Colorless to light yellow liqui

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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(Trifluoromethyl)pyrazole was determined to be a small compound inhibitor of human FATP2.

일반 설명3-(Trifluoromethyl)pyrazoles is a heterocyclic building block. It undergoes alkylation with alkyl iodides in DMF to afford the N-alkyl pyrazoles. It participates in the synthesis of disubstituted pyrimidines.