기본 정보
- CAS
4551-69-3- 표준 SMILES
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1- InChIKey
JDOLPAMOKSAEMD-UHFFFAOYSA-N- 분자식
- C17H14N2O2
- 평균 분자량
- 278.3 g/mol
- 단동위원소 질량
- 278.10552769
개요
structure in first source
이름 및 식별자
- 우선 이름
- 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone
- IUPAC
- 4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
- 현지명
- 4-벤조일-3-메틸-1-페닐-5-피라졸리논
- 영어명
- 4-Benzoyl-3-methyl-1-phenyl-5-pyrazolinone
- 분자식
- C17H14N2O2
- 분자량
- 278.31
이름 및 동의어
4551-69-34-Benzoyl-3-methyl-1-phenylpyrazol-5-oneDTXSID501037370RefChem:518420DTXCID801456850224-918-81-Phenyl-3-methyl-4-benzoyl-5-pyrazolone4-Benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one4-Benzoyl-3-Methyl-1-Phenyl-5-Pyrazolinone4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
이름 더 보기
4-벤조일-3-메틸-1-페닐-5-피라졸리논4-BENZOYL-3-METHYL-1-PHENYL-5-PYRAZOLONEPMBPHPMBPHPMBP/PMBP4-BENZOYL-3-METHYL-11-PHENYL-3-METHYL-4-BEN1-PHENYL-3-METHYL-4-BENZOYLPYRAZOLONE1-Phenyl-3-methyl-4-benzoylpyrazolone-54-BENZOYL-3-METHYL-1-PHENYL-2-PYRAZOLONE
No. 118MFCD000031363H-Pyrazol-3-one, 4-benzoyl-2,4-dihydro-5-methyl-2-phenyl-AKOS0032378365-methyl-2-phenyl-4-(phenylcarbonyl)-2,4-dihydro-3H-pyrazol-3-one4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one #4-Benzoyl-3-4-benzoyl-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 49.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 446
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Pyrazoles
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 90 · 90-92 °C(lit.)
- 끓는 점
- 421.12 °C · 421.12°C (rough estimate)
- 밀도
- 1.21 · 1.21
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- 2 · Storage temp. 2-8°C
- 산도 계수 (pKa)
- 3.91 · 3.91±0.70(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 거의 흰색
- BRN
- 888605 · 888605
- InChI
- InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
- InChIKey
- JDOLPAMOKSAEMD-UHFFFAOYSA-N
- SMILES
- N1=C(C)C(C(=O)C2=CC=CC=C2)C(=O)N1C1=CC=CC=C1
화학적 성질
안전 및 규제
유해성 정보
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
안전 데이터
- wgk
- 3
- HS 번호
- 29331990
- safety_code
- 24/25
화학 및 산업
공급사100 곳
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