4-(트리플루오로메틸)-1H-피라졸

4-(Trifluoromethyl)-1H-pyrazole

HCID 12777795

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 52222-73-8
표준 SMILES: FC(F)(F)c1cn[nH]c1
InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N
분자식: C4H3F3N2
평균 분자량: 136.08 g/mol
단동위원소 질량: 136.02483276

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)-1H-pyrazole
IUPAC: 4-(trifluoromethyl)-1H-pyrazole
현지명: 4-(트리플루오로메틸)-1H-피라졸
영어명: 4-(trifluoromethyl)-1H-pyrazole
분자식: C4H3F3N2
분자량: 136.08

이름 및 동의어

4-(trifluoromethyl)-1H-pyrazole52222-73-8DTXSID50509614RefChem:289516DTXCID80460421694-800-24-Trifluoromethyl-1H-pyrazole1H-Pyrazole, 4-(trifluoromethyl)-MFCD112265724-(Trifluoromethyl)pyrazole4-TRIFLUOROMETHYLPYRAZOLESCHEMBL324373

이름 더 보기

4-(트리플루오로메틸)-1H-피라졸4-(TRIFLUOROMETHYL)-1H-PYRAZOL4-Trifluoromethyl-1H-pyrazole,97%

4-(trifluoromethyl)-1 h-pyrazoleCS-W004212HY-W004212BD-0296SY047904EN300-429994-trifluoromethyl pyrazoleBB 0261684

데이터베이스 식별자

CAS: 52222-73-8
PubChem CID: 12777795
DTXSID: DTXSID50509614
EC Number: 694-800-2
Nikkaji: J718.784J

물성

구조 계산 물성

XLogP: 1.9
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: 76 · 76-78°
끓는 점: 177.7 · 177.7±35.0 °C(Predicted)
밀도: 1.44 · 1.440±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 11.14 · 11.14±0.50(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N
SMILES: N1C=C(C(F)(F)F)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (90.7%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2933199090
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도It is used as pharmaceutical intermediates. The palladium-catalyzed cross-coupling reactions of 5-tributylstannyl-4-fluoro-1H-pyrazole with aryl iodides provided high yields of the corresponding 5-aryl-4-fluoro-1H-pyrazoles.