5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid

HCID 2773806

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 128455-63-0
표준 SMILES: Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIKey: IKGVBNQPAJOSFP-UHFFFAOYSA-N
분자식: C6H4ClF3N2O2
평균 분자량: 228.55 g/mol
단동위원소 질량: 227.99133971

이름 및 식별자

우선 이름: 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
IUPAC: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
영어명: 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
분자식: C6H4ClF3N2O2
분자량: 228.56

이름 및 동의어

128455-63-05-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic AcidDTXSID303787245-chloro-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acidRefChem:534301DTXCID30329751671-543-45-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic AcidMFCD00215443C6H4ClF3N2O21H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-SCHEMBL841261

이름 더 보기

BUTTPARK 99\18-36RARECHEM AL BO 17645-Chloro-1-methyl-3-(trifluoromethyl)4-Carboxy-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxyl...5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid97%

SBB053198AKOS0050700112F-374SAC-27624CS-0084727EN300-1929489F0100335-chloro-1-methyl-3-trifluoromethylpyrazol-4-carboxylic acid

데이터베이스 식별자

CAS: 128455-63-0
PubChem CID: 2773806
DTXSID: DTXSID30378724
EC Number: 671-543-4
Nikkaji: J284.550D

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 248

물리화학적 성질

녹는점: 201 °C · 201 °C
끓는 점: 284.4 · 284.4±40.0 °C(Predicted)
밀도: 1.71 · 1.71±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 1.77 · 1.77±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (97.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.