기본 정보
- CAS
13047-13-7- 표준 SMILES
CC1(CO)CN(c2ccccc2)NC1=O- InChIKey
DSVIHYOAKPVFEH-UHFFFAOYSA-N- 분자식
- C11H14N2O2
- 평균 분자량
- 206.24 g/mol
- 단동위원소 질량
- 206.10552769
이름 및 식별자
- 우선 이름
- 4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
- IUPAC
- 4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
- 현지명
- 다임존S
- 영어명
- Dimezone S
- 분자식
- C11H14N2O2
- 분자량
- 206.24
이름 및 동의어
13047-13-74-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-oneDimezone S4-Hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidone3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-DTXSID9044794EINECS 235-920-34-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidinoneUNII-36N3HE0R0L36N3HE0R0L1-Phenyl-4-methyl-4-hydroxymethyl-3-pyrazolidoneJ35.502J
이름 더 보기
다임존SDIMEZONSPHENIDONE SPYRAZOLIDONE STIMTEC-BB SBB003486LABOTEST-BB LT004537904-Hydroxymethyl-4-methyl-1-phenyl-3-pyrazolidon4-HYDROXYMETHYL-4-METHYL-1-PHENYL-3-PYRAZOLIDINONE
DTXCID70247941-PHENYL-4-(HYDROXYMETHYL)-4-METHYLPYRAZOLIDINE-3-ONE4-(hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidone1-PHENYL-4-(HYDROXYMETHYL)-4-METHYL-3-PYRAZOLIDONERefChem:97470235-920-3DSVIHYOAKPVFEH-UHFFFAOYSA-NMFCD00055653
데이터베이스 식별자
- CAS
13047-13-7- PubChem CID
- 92238
- DTXSID
DTXSID9044794- ChEMBL
CHEMBL3187087- UNII
- 36N3HE0R0L
- EC Number
- 235-920-3
- Nikkaji
- J35.502J
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 251
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Pyrazoles
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Collision Cross Section143.2 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044794]
물리화학적 성질
- 녹는점
- 122 · 122-126 °C
- 끓는 점
- 345.1 °C · 345.1°C (rough estimate)
- 밀도
- 1.1427 · 1.1427 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.57 · 1.5700 (estimate)
- 인화점
- 113 °C · 113 °C
- 저장 조건
- 2 · Storage temp. 2-8°C
- 산도 계수 (pKa)
- 9.09 · 9.09±0.70(Predicted)
- 물리적 상태
- Solid:particulate/powder
- 수용성
- 7.1 g/L · 7.1g/L(20℃)
- InChI
- InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)
- InChIKey
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-
REACH registered substance: 4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one (EC: 235-920-3)
3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Causes respiratory depression and methemoglobinemia in acute inhalation studies (unspecified mammal species); Causes somnolence, respiratory depression, ataxia, changes in recordings from peripheral motor nerve, and convulsions in oral lethal-dose studies of rats; Causes changes in liver and spleen weights and nucleated red blood cells in 12-day oral studies of rats; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Phenidone.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
화학 및 산업
용도 및 제조
General Manufacturing Information3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-: ACTIVE
공급사81 곳
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