3-메틸-5-(트리플루오로메틸)피라졸

1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-

HCID 139077CAS 10010-93-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C(F)(F)F)n[nH]1
InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
분자식: C5H5F3N2
평균 분자량: 150.103 g/mol
단동위원소 질량: 150.04048282

이름 및 식별자

우선 이름: 1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-
IUPAC: 5-Methyl-3-(trifluoromethyl)-1H-pyrazole
현지명: 3-메틸-5-(트리플루오로메틸)피라졸
영어명: 3-Methyl-5-(trifluoromethyl)pyrazole
분자식: C5H5F3N2
분자량: 150.1

이름 및 동의어

3-메틸-5-(트리플루오로메틸)피라졸C5H5F3N2AKOS B014453AKOS PAO-1253AKOS PAO-1201AKOS BBS-00002817BUTTPARK 76\07-66BUTTPARK 29\08-72CBI-BB ZERO/006128ART-CHEM-BB B014453TIMTEC-BB SBB004075

데이터베이스 식별자

CAS: 10010-93-2
PubChem CID: 139077
DTXSID: DTXSID10142940
ChEMBL: CHEMBL2323846
ChEBI: CHEBI:194935
EC Number: 628-423-1
Nikkaji: J100.009H、J405.330C

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 123

물리화학적 성질

녹는점: 88 · 88-90 °C(lit.)
끓는 점: 187 ℃ · 187℃
밀도: 1.355 · 1.355
인화점: 67 ℃ · 67℃
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 11.12 · 11.12±0.10(Predicted)
물리적 상태: 가루
색상: 하얀색
InChI: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
SMILES: N1C(C(F)(F)F)=CC(C)=N1

화학적 성질

White to orange solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Methyl-5-(trifluoromethyl)pyrazole is a reagent used in the preparation of (fluoromethyl)pyrazole via microwave-assisted Stille coupling.

일반 설명3-Methyl-5-(trifluoromethyl)pyrazole is a pyrazole derivative. It has been reported to be synthesized from 3-methyl-5-trifluoromethyl-1H-pyrazole.