기본 정보
- CAS
89-33-8- 표준 SMILES
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1- InChIKey
WBFXQKNQVZMOSQ-UHFFFAOYSA-N- 분자식
- C12H12N2O3
- 평균 분자량
- 232.23 g/mol
- 단동위원소 질량
- 232.08479225
이름 및 식별자
- 우선 이름
- 1-Phenyl-3-carbethoxy-5-pyrazolone
- IUPAC
- ethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
- 현지명
- 에틸 5-옥소-1-페닐-2-피라졸린-3-카복실레이트
- 영어명
- Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate
- 분자식
- C12H12N2O3
- 분자량
- 232.24
이름 및 동의어
89-33-8Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate1-phenyl-3-carbethoxy-5-pyrazoloneEthyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylateethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate1-Phenyl-3-carbethoxypyrazoloneDTXSID50447381H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl esterUNII-87C344GV0DEINECS 201-899-4NSC 49150DTXCID3024738
이름 더 보기
에틸5-옥소-1-페닐-2-피라졸린-3-카복실레이트에틸5-옥소-1-페닐-2-피라졸린-3-카르복실레이트CEPCARBETHOXYPYRAZOLONEProtected U-U 5’-Di-O-acetyl-U-5’PCEP (CarbethoxyPyrazolone)PHENYL CARBETHOXY PYRAZOLONE1-PHYNYL-3-CARBETHOXY-5-PYRAZOLONE1-Phenyl-3-carboethoxy-5-pyrazolone1-PHENYL-3-ETHOXYCARBONYL-5-PYRAZALONE
EC 201-899-487C344GV0DNSC-49150NSC-57876RefChem:76963DTXCID503496931-PHENYL-3-ETHOXYCARBONYLE-5-PYRAZOLONE1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-HYDROXY-1-PHENYL-, ETHYL ESTER
데이터베이스 식별자
- CAS
89-33-8- PubChem CID
- 66636
- DTXSID
DTXSID5044738- ChEMBL
CHEMBL1525042- EC Number
- 201-899-4
- Nikkaji
- J68.931I
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 59 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 346
실험 및 물리화학적 성질
Solubility32.1 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section164.9 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5044738]
물리화학적 성질
- 녹는점
- 181.5 · 181.5-182.5 °C
- 끓는 점
- 335.3 · 335.3±25.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 증기압
- 0.001 Pa · 0.001Pa at 20℃
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- -0.36 · -0.36±0.50(Predicted)
- InChI
- InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
- InChIKey
- WBFXQKNQVZMOSQ-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=CC=C2)C(=O)CC(C(OCC)=O)=N1
- LogP
- 2 at · 2 at 23℃ and pH8.5
- NIST
- 1 H-pyrazole-3-carboxylic · 1H-pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester(89-33-8)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 4.5% (2 of 44) of reports.
Warning
H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: Ethyl 5-oxo-1-phenyl-2-pyrazoline-3-carboxylate (EC: 201-899-4)
Hazard Classes and CategoriesAcute Tox. 4 (93.2%)
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
General Manufacturing Information1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-, ethyl ester: ACTIVE
상·하류 제품 정보
하류 제품
공급사38 곳
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