CAS 111493-74-4 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester (HCID 2782970)

기본 정보

CAS: 111493-74-4
표준 SMILES: CCOC(=O)c1cn(C)nc1C(F)(F)F
InChIKey: ZZEXDJGNURSJOF-UHFFFAOYSA-N
분자식: C8H9F3N2O2
평균 분자량: 222.16 g/mol
단동위원소 질량: 222.06161202

이름 및 식별자

우선 이름: 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester
IUPAC: ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
영어명: Ethyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
분자식: C8H9F3N2O2
분자량: 222.16

이름 및 동의어

1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl esterRefChem:439081601-100-2111493-74-4ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylateethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylateMFCD02083398Ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid ethyl esterEthyl1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylateSCHEMBL965934DTXSID70382380

이름 더 보기

BUTTPARK 82\18-63Ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-Ethyl 1-methyl-3-trifluoromethyl-4-pyrazolecarboxylate1-methyl-3-trifluoromethyl-1H-pyrazole-4-ethyl carboxylateEthyl 1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-carboxylateEthyl-5-(trifluoroMethyl)-1-Methyl-1h-pyrazole-4-carboxylate

4-(Ethoxycarbonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazoleSBB096277TD80331-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl esterAKOS005069407CS-W01472111M-320SAC-27328

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 44.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 245

물리화학적 성질

녹는점: 60 · 60-61°C
끓는 점: 267.4 · 267.4±40.0 °C(Predicted)
밀도: 1.35 · 1.35±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): -2.85 · -2.85±0.10(Predicted)
물리적 상태: solid
InChI: InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChIKey: ZZEXDJGNURSJOF-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(OCC)=O)C(C(F)(F)F)=N1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester