4-クロロ-1H-ピラゾール

1H-Pyrazole, 4-chloro-

HCID 27524

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 15878-00-9
標準SMILES: Clc1cn[nH]c1
InChIKey: BADSZRMNXWLUKO-UHFFFAOYSA-N
分子式: C3H3ClN2
平均分子量: 102.52 g/mol
単同位体質量: 101.99847578

名称と識別子

優先名称: 1H-Pyrazole, 4-chloro-
IUPAC: 4-chloro-1H-pyrazole
現地名: 4-クロロ-1H-ピラゾール
英語名: 4-Chloropyrazole
分子式: C3H3ClN2
分子量: 102.52

名称と別名

4-Chloropyrazole15878-00-91H-Pyrazole, 4-chloro-PYRAZOLE, 4-CHLORO-BRN 0106355L-21842DTXSID901665235-23-04-00164 (Beilstein Handbook Reference)RefChem:438949DTXCID00890141H-Pyrazole, 4-chloro-(9CI)800-621-4

名称をさらに表示

4-クロロ-1H-ピラゾール4-クロロピラゾール4‐クロロ‐1H‐ピラゾールAKOS B0014644-clopyrazole4-chloro-pyrazolVITAS-BB TBB000653ART-CHEM-BB B0014644-chloro-1h-pyrazol4-Chloropyrazole >

4-Chloro-1H-pyrazole4-chloro pyrazoleMFCD001596344 -chloropyrazoleSCHEMBL44337CHEMBL12337764-Chloro-1H-pyrazole, AldrichCPRAKOS000304502

データベース識別子

CAS: 15878-00-9
PubChem CID: 27524
DTXSID: DTXSID90166523
ChEMBL: CHEMBL1233776
EC Number: 800-621-4
Nikkaji: J117.167D

物性

構造計算による物性

XLogP: 0.2
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 48.1

物理化学的性質

融点: 75 · 75-76 ºC
沸点: 220 · 220 ºC
比重(密度): 1.405 · 1.405
闪点: 99 · 99 ºC
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 12.71 · 12.71±0.50(Predicted)
色: White to Almost white
InChI: InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey: BADSZRMNXWLUKO-UHFFFAOYSA-N
SMILES: N1C=C(Cl)C=N1
CAS データベース: 15878 · 15878-00-9(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
rtecs: UQ6445000
hs_code: 2933199090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Chloropyrazole serves as a starting material for the synthesis of 4-chloro-3,5-dinitropyrazole via nitration with sulfonitric acid[6]. It acts as a ligand in the stepwise photosubstitution reaction to synthesize the ruthenium complex cis-[Ru(bpy)2(Clpz)(ClpzH)]2+[7].