1-Phenylpyrazole

1-PHENYL-1H-PYRAZOLE · N-Phenylpyrazole · AKOS B030594 · 1-PHENYLPYRAZOL · 1-Phenylpyrazole · Pyrazole, 1-phenyl- · 1-Phenylpyrazole>2-Phenyl-2H-pyrazole · 1-Phenylpyrazole,>97%

https://huagongshe.com/ko/chemical/70769

식별자 및 물리적 특성

CAS No.	1126-00-7
분자식	C9H8N2
평균 분자량	144.17 g/mol
단동위원소 질량	144.06874826 g/mol
SMILES	c1ccc(-n2cccn2)cc1
InChIKey	WITMXBRCQWOZPX-UHFFFAOYSA-N
PubChem CID	70769
ChEMBL	CHEMBL316415
ChEBI	CHEBI:38879
EC No.	214-415-1
DTXSID	DTXSID30150108

화학 및 물리적 성질

XLogP	2.2
극성 표면적	17.8
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	119
SpringerMaterials Properties	15N nuclear magnetic resonance spectrum
LogP(분배 계수)	2.2
녹는점	11°C(lit.)
끓는 점	141-142 °C/30 mmHg (lit.)
밀도	1.091 g/mL at 25 °C (lit.)
굴절률	1.594-1.598
인화점	109°C
저장 조건	Sealed in dry,Room Temperature
물리적 상태	투명한 액체
pKa(산도 계수)	0.16±0.10(Predicted)
색상	무색~황색
용해도	물에 용해됩니다.
BRN	2594
InChI	1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
InChIKey	WITMXBRCQWOZPX-UHFFFAOYSA-N
SMILES	c1ccc(cc1)-n2cccn2
NIST	1H-Pyrazole, 1-phenyl-(1126-00-7)

화학적 성질

clear yellow to brown liquid

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	1-Phenylpyrazole: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
관세 코드	29339900
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	37/39-26
위험 등급	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	10 - Combustible liquids

용도

1-Phenylpyrazole has been used:in the preparation of 4,5-diphenylpyrazolo[1,5-a]quinoline, 1-(1,2,3,4-tetraphenylnaphthalen-5-yl)pyrazole and 1-(1,2,3,4,5,6,7,8-octaphenylanthracen-9-yl)pyrazoleas cyclometallated ligand in the preparation of new heteroleptic iridium(III) complexes

일반 설명

1-Phenylpyrazole undergoes cyclometallation with rhodium trichloride to yield rac-di(μ-chloro)tetrakis[2-(pyrazol-1-yl)phenyl-C1,N2′]dirhodium. The activation of the C-H bond of 1-phenylpyrazole autocatalyzed by the co-product HOAc was studied.