기본 정보
- CAS
1898-66-4- 표준 SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c([N]N(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1- InChIKey
HHEAADYXPMHMCT-UHFFFAOYSA-N- 분자식
- C18H12N5O6
- 평균 분자량
- 394.3 g/mol
- 단동위원소 질량
- 394.0787581
이름 및 식별자
- 우선 이름
- 1,1-Diphenyl-2-picrylhydrazyl (free radical)
- IUPAC
- 2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl
- 영어명
- 2,2-diphenyl-1-picrylhydrazyl
- 분자식
- C18H12N5O6
- 분자량
- 394.32
이름 및 동의어
UNII-DFD3H4VGDHDFD3H4VGDHDTXSID908837681,1-Diphenyl-2-picrylhydrazyl (free radical)EINECS 217-591-8Hydrazyl, 2,2-diphenyl-1-picryl-NSC 12562NSC-12562BRN 1846081AI3-617394-15-00-01210 (Beilstein Handbook Reference)Hydrazinyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)-
이름 더 보기
DPPH1,1-DIPHENYL-2-PICRYLHYDRAZYL1,1-Diphenyl-2-picrylhydrazyl radical2,2-Diphenylpicrylhydrazyl2,2-Diphenyl-1-picrylhydrazyl radical（DPPH）hydrazyL-1-picryLDPPH, 10 mM in DMSODiphenypicrylhydrazylinhibit,DPPH,Inhibitor
1,1-DIPHENYL-2-PICRYLHYDRAZYL (FREE RADICAL) [MI]2,2-DIPHENYL-1-(2,4,6-TRINITROPHENYL)HYDRAZINYLRefChem:711232,2Diphenyl1picrylhydrazylN,NDiphenylN'picrylhydrazylHydrazyl, 2,2diphenyl1picryl1,1Diphenyl2picrylhydrazyl radicalDTXCID501023258
데이터베이스 식별자
- CAS
1898-66-4- PubChem CID
- 2735032
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 142 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 549
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Physical DescriptionDark violet solid; [Merck Index] Powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 135 °C · ~135 °C (dec.)(lit.)
- 밀도
- 1.484 g/cm3 · 1.484 g/cm3
- 저장 조건
- 2 · 2-8°C
- 용해도
- 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), DMSO(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 8.59 · 8.59
- 색상
- 녹색
- 수용성
- 디메틸 포름아미드, 에탄올, 클로로포름, 에테르, 이황화탄소, 아세톤, 오일, 사염화탄소, 빙초산 및 톨루엔에 용해됩니다. 물에 불용성.
- Merck
- 14 · 14,3330
- BRN
- 1846081 · 1846081
- 안정성
- 충격에 민감함
- InChI
- InChI=1S/C18H12N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H
- InChIKey
- HHEAADYXPMHMCT-UHFFFAOYSA-N
- SMILES
- C1([N]N(C2C=CC=CC=2)C2C=CC=CC=2)C([N+]([O-])=O)=CC([N+]([O-])=O)=CC=1[N+]([O-])=O |^1:1|
안전 및 규제
GHS 분류
GHS Classification
Danger
H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationChemical: Hydrazyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)-
Hazards Summary
Intravenous LD50 (mouse) = 1.8 mg/kg; [RTECS] May cause irritation; May cause skin and respiratory sensitization; [Sigma-Aldrich MSDS] Search for (1898-66-4[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no reports of sensitization; [PubMed]
Hazard Classes and CategoriesSkin Irrit. 2 (13%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- MW3250000
- ridadr
- UN2811
- HS 번호
- 29280000
- risk_code
- 42/43
- hazard_code
- Xn
- safety_code
- 22-36/37-45
- 포장분류
- II
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Self-react. CSkin Irrit. 2Skin Sens. 1
화학 및 산업
용도 및 제조
UsesUsed as an analytical reagent for reducing materials; [Merck Index]
General Manufacturing InformationHydrazinyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)-: ACTIVE
응용 분야
일반 설명2,2-diphenyl-1-picrylhydrazyl is a free radical, which shows hydrogen acceptor ability towards antioxidants. It has a strong absorbance at 517 nm. When the radical is lost in exchange for a proton, the absorbance at 517 nm decreases proportionately, resulting in a color change from purple to yellow. Hence, it is commonly used in DPPH assay for measuring the antioxidant activity of different natural samples such as wine, fruits, herbal tea etc.
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