기본 정보
- CAS
2749-59-9- 표준 SMILES
CC1=NN(C)C(=O)C1- InChIKey
NDELSWXIAJLWOU-UHFFFAOYSA-N- 분자식
- C5H8N2O
- 평균 분자량
- 112.13 g/mol
- 단동위원소 질량
- 112.06366288
이름 및 식별자
- 우선 이름
- 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-
- IUPAC
- 2,5-dimethyl-4H-pyrazol-3-one
- 현지명
- 1,3-디메틸-5-피라졸론
- 영어명
- 1,3-Dimethyl-5-pyrazolone
- 분자식
- C5H8N2O
- 분자량
- 112.13
이름 및 동의어
2749-59-91,3-Dimethyl-5-pyrazolone3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-2,4-DIHYDRO-2,5-DIMETHYL-3H-PYRAZOL-3-ONEDTXSID4074641NSC 304EINECS 220-389-2RefChem:505774DTXCID2037685220-389-21,3-dimethyl-1H-pyrazol-5(4H)-one2,5-dimethyl-4H-pyrazol-3-one
이름 더 보기
1,3-디메틸-5-피라졸론BUTTPARK 82\11-611,3-Dimethyl-5-pyraz1,3-DIMETHYLPYRAZOLONE1,3-diMethyl-5-pyrozolone
2,5-Dimethyl-2,4-dihydro-3H-pyrazol-3-one1,3-dimethyl-4,5-dihydro-1H-pyrazol-5-one1,3-Dimethylpyrazol-5(4H)-one1,3-Dimethyl-5-pyrazolinoneMFCD000670082-Pyrazolin-5-one, 1,3-dimethyl-1,3-dimethyl-2-pyrazolin-5-oneNSC304
데이터베이스 식별자
- CAS
2749-59-9- PubChem CID
- 17673
- DTXSID
DTXSID4074641- EC Number
- 220-389-2
- Nikkaji
- J25.258A
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 32.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 151
실험 및 물리화학적 성질
Physical DescriptionDry Powder
물리화학적 성질
- 녹는점
- 117 °C · 117°C
- 끓는 점
- 210.05 °C · 210.05°C (rough estimate)
- 밀도
- 1.1524 · 1.1524 (rough estimate)
- 굴절률
- 1.473 · 1.4730 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간), DMSO(약간), 에틸아세테이트(약간, 초음파 처리), Met 에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.93 · 2.93±0.50(Predicted)
- 색상
- 미색부터 밝은 베이지까지
- 수용성
- 거의 투명함
- InChI
- InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3
- InChIKey
- JXPVQFCUIAKFLT-UHFFFAOYSA-N
- SMILES
- N1=C(C)CC(=O)N1C
- NIST
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-(2749-59-9)
- EPA
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- (2749-59-9)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (76%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (24%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H341 (76%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]；H412 (98%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P203, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 16-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21846
Hazard Classes and CategoriesAcute Tox. 4 (76%)；Skin Irrit. 2 (24%)；Eye Irrit. 2 (100%)；Muta. 2 (76%)；Aquatic Chronic 3 (98%)
규제 정보
화학 및 산업
용도 및 제조
U.S. Production2023: 250,000 - <550,000 lb；2022: 250,000 - <550,000 lb；2021: 250,000 - <550,000 lb；2020: 250,000 - <550,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-: ACTIVE
응용 분야
용도1,3-Dimethyl-5-pyrazolone (cas# 2749-59-9) is a compound useful in organic synthesis.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
梯希爱(上海)化成工业发展有限公司
관련 반응
10건
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