CAS 7477-67-0 4,4'-Bis(1-phenyl-3-methyl-5-pyrazolone) (HCID 95807)

기본 정보

CAS: 7477-67-0
표준 SMILES: CC1=NN(c2ccccc2)C(=O)C1C1C(=O)N(c2ccccc2)N=C1C
InChIKey: FORCWSNQDMPPOC-UHFFFAOYSA-N
분자식: C20H18N4O2
평균 분자량: 346.4 g/mol
단동위원소 질량: 346.14297583

이름 및 식별자

우선 이름: 4,4'-Bis(1-phenyl-3-methyl-5-pyrazolone)
IUPAC: 5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenyl-4H-pyrazol-3-one
영어명: BISPYRAZOLONE
분자식: C20H18N4O2
분자량: 346.38

이름 및 동의어

Bispyrazolone7477-67-0[4,4'-Bi-3H-pyrazole]-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-NSC 373934,4'-Bis(1-phenyl-3-methyl-5-pyrazolone)NSC 401001EINECS 231-282-5DTXSID00864068(4,4'-Bi-2-pyrazoline)-5,5'-dione, 3,3'-dimethyl-1,1'-diphenyl-3,3'-Dimethyl-1,1'-diphenyl-4,4'-bi-5-pyrazolone(4,4'-Bi-3H-pyrazole)-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-4,4'-BIS-(1-PHENYL-3-METHYL-5-PYRAZOLONE)

이름 더 보기

Bispyrazolone, GRBispyrazolone, 98+%Edaravone impurity ⅠEdaravone IMpurity IVLABOTEST-BB LT00008461Edaravone DiMer IMpurity

RefChem:506544DTXCID008126203,3'Dimethyl1,1'diphenyl4,4'bi5pyrazolone(4,4'Bi2pyrazoline)5,5'dione, 3,3'dimethyl1,1'diphenyl(4,4'Bi3Hpyrazole)3,3'dione, 2,2',4,4'tetrahydro5,5'dimethyl2,2'diphenyl231-282-53,3'-Dimethyl-1,1'-diphenyl-1H,1'H-[4,4'-bipyrazole]-5,5'(4H,4'H)-dioneEdaravone Dimer

데이터베이스 식별자

CAS: 7477-67-0
PubChem CID: 95807
DTXSID: DTXSID00864068
ChEMBL: CHEMBL4961158
UNII: P77NZ4BRC7
EC Number: 231-282-5
Nikkaji: J8.939G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 65.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 26
형식 전하: 0
복잡도: 588

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biochemical Research

Physical DescriptionWhite or tan powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 355 °C · 355 °C
끓는 점: 481.12 °C · 481.12°C (rough estimate)
밀도: 1.31 · 1.31
굴절률: 1.662 · 1.6620 (estimate)
저장 조건: Refrigerator
용해도: 50 mg/mL, · 포름산: 50mg/mL, 투명, 노란색
산도 계수 (pKa): 2.15 · 2.15±0.70(Predicted)
물리적 상태: 수정 같은
색상: 갈색을 띤 노란색
BRN: 572787 · 572787
InChI: 1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
InChIKey: FORCWSNQDMPPOC-UHFFFAOYSA-N
SMILES: CC1=NN(c2ccccc2)C(=O)C1C3C(C)=NN(c4ccccc4)C3=O
EPA: 4 · [4,4'-Bi-3H-pyrazole]-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl- (7477-67-0)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: [4,4'-Bi-3H-pyrazole]-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-

[4,4'-Bi-3H-pyrazole]-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-: 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 SummaryAn irritant; May cause skin sensitization; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Sens. 1 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29331990
risk_code: 43
hazard_code: Xi
safety_code: 36/37
기존화학 물질: KE-33450
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesSuitable for determination of cyanide; [Sigma-Aldrich]

General Manufacturing Information[4,4'-Bi-3H-pyrazole]-3,3'-dione, 2,2',4,4'-tetrahydro-5,5'-dimethyl-2,2'-diphenyl-: ACTIVE

응용 분야

용도Bispyrazolone is an impurity of Edaravone (E335000).

상·하류 제품 정보

상류 원료

화합물 노트

불러오는 중…

4,4'-Bis(1-phenyl-3-methyl-5-pyrazolone)