1-Phenylpyrazole (HCID 70769)

概要

1-phenylpyrazole is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of benzenes and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.

名称と識別子

優先名称: 1-Phenylpyrazole
IUPAC: 1-phenylpyrazole
現地名: 1-フェニル-1H-ピラゾール
英語名: 1-Phenylpyrazole
分子式: C9H8N2
分子量: 144.17

名称と別名

1-Phenylpyrazole1-Phenyl-1H-pyrazole1126-00-71H-Pyrazole, 1-phenyl-N-PhenylpyrazolePyrazole, 1-phenyl-EINECS 214-415-1CHEBI:38879DTXSID30150108NSC 65588RefChem:77009DTXCID7072599

名称をさらに表示

1-フェニル-1H-ピラゾール2-フェニル-2H-ピラゾール1-フェニルピラゾ-ル1-フェニルピラゾール1-フェニルピラゾール, 98%AKOS B0305941-PHENYLPYRAZOL1-Phenylpyrazole>2-Phenyl-2H-pyrazole1-Phenylpyrazole,>97%1-Phenylpyrazole ,98%

214-415-1InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8WITMXBRCQWOZPX-UHFFFAOYSA-NMFCD000031121-phenyl-pyrazoleUNII-SD5GA7KV5RSD5GA7KV5RCHEMBL316415

データベース識別子

CAS: 1126-00-7
PubChem CID: 70769
DTXSID: DTXSID30150108
ChEMBL: CHEMBL316415
ChEBI: CHEBI:38879
UNII: SD5GA7KV5R
EC Number: 214-415-1
Nikkaji: J46.499F

物性

構造計算による物性

XLogP: 2.2
極性表面積: 17.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 119

実験および物理化学的性質

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.2

物理化学的性質

融点: 11 °C · 11°C(lit.)
沸点: 141 · 141-142 °C/30 mmHg (lit.)
比重(密度): 1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
屈折率: 1.594 · 1.594-1.598
闪点: 109 °C · 109°C
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): 0.16 · 0.16±0.10(Predicted)
色: Colorless to Yellow
水溶解度: 水に溶ける。
BRN: 2594 · 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
CAS データベース: 1126 · 1126-00-7(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Pyrazole, · 1H-Pyrazole, 1-phenyl-(1126-00-7)

化学的性質

化学的特性clear yellow to brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (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.

危険有害性情報

Regulatory Information1-Phenylpyrazole: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用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

一般的な説明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.