4-Chloropyrimidine-5-carbonitrile

HCID 13126909

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16357-68-9
標準SMILES: N#Cc1cncnc1Cl
InChIKey: ZVJJQADVZUHQTR-UHFFFAOYSA-N
分子式: C5H2ClN3
平均分子量: 139.54 g/mol
単同位体質量: 138.9937248

名称と識別子

優先名称: 4-Chloropyrimidine-5-carbonitrile
IUPAC: 4-chloropyrimidine-5-carbonitrile
英語名: 5-Pyrimidinecarbonitrile, 4-chloro- (8CI,9CI)
分子式: C5H2ClN3
分子量: 139.54

名称と別名

4-chloropyrimidine-5-carbonitrile16357-68-9DTXSID50520127RefChem:292172DTXCID70470933804-952-54-CHLORO-5-PYRIMIDINECARBONITRILEMFCD002340035-PYRIMIDINECARBONITRILE, 4-CHLORO-4-CHLORO-5-CYANOPYRIMIDINE5-Pyrimidinecarbonitrile, 4-chloro- (8CI,9CI)4-chloro-5-cyano pyrimidine

名称をさらに表示

KML-94KML-634-ChloropyridMine-5-carbonitrile4-Chloro-5-pyriMidine carbonitrile

SCHEMBL2510512SCHEMBL31027288ZVJJQADVZUHQTR-UHFFFAOYSA-N4-chloro-pyrimidine 5-carbonitrile4-chloro-pyrimidine-5-carbonitrileAKOS006273060AB05066CS-W006068

データベース識別子

CAS: 16357-68-9
PubChem CID: 13126909
DTXSID: DTXSID50520127
EC Number: 804-952-5

物性

構造計算による物性

XLogP: 0.9
極性表面積: 49.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 138

物理化学的性質

沸点: 289.3 · 289.3±20.0 °C(Predicted)
比重(密度): 1.43 · 1.43±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): -2.7 · -2.70±0.16(Predicted)
InChI: InChI=1S/C5H2ClN3/c6-5-4(1-7)2-8-3-9-5/h2-3H
InChIKey: ZVJJQADVZUHQTR-UHFFFAOYSA-N
SMILES: C1=NC=C(C#N)C(Cl)=N1

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.