2-메틸-5-트리플루오로메틸-2H-피라졸-3-카르복실산

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

HCID 606540CAS 128694-63-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1nc(C(F)(F)F)cc1C(=O)O
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
분자식: C6H5F3N2O2
평균 분자량: 194.11 g/mol
단동위원소 질량: 194.03031206

이름 및 식별자

우선 이름: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
현지명: 2-메틸-5-트리플루오로메틸-2H-피라졸-3-카르복실산
영어명: 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid
분자식: C6H5F3N2O2
분자량: 194.11

이름 및 동의어

128694-63-31-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acidDTXSID20345708RefChem:231744DTXCID20296781673-161-32-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid1h-pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-MFCD020908531-Methyl-3-trifluoromethyl-1H-pyrazole-5-carboxylic acid2-METHYL-5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLICACID

이름 더 보기

2-메틸-5-트리플루오로메틸-2H-피라졸-3-카르복실산EU-0083300ZERO/005391SMR0004567212-methyl-5-(trifluoromethyl)-3-pyrazolecarboxylic acidPyrazole-5-carboxylic acid, 3-trifluorromethyl-1-methyl-1-Methyl-3-(trifluoromethy)-2H-pyrazole-5-caboxylic Acid

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acidTimTec1_003188SCHEMBL17920MLS000850704CHEMBL1709018HMS1543A20HMS2806B13ALBB-008645

데이터베이스 식별자

CAS: 128694-63-3
PubChem CID: 606540
DTXSID: DTXSID20345708
ChEMBL: CHEMBL1709018
EC Number: 673-161-3
Nikkaji: J2.677.557D

물성

구조 계산 물성

XLogP: 1
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 218

실험 및 물리화학적 성질

Solubility20.1 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 131 · 131-133℃
끓는 점: 288.8 · 288.8±40.0 °C(Predicted)
밀도: 1.56 · 1.56±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 2.55 · 2.55±0.25(Predicted)
색상: 하얀색
InChI: InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
SMILES: N1(C)C(C(O)=O)=CC(C(F)(F)F)=N1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.