4,6-Dichloropyrimidine-5-carbonitrile

HCID 599371

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部分構造検索類似構造を探す

基本情報

CAS: 5305-45-3
標準SMILES: N#Cc1c(Cl)ncnc1Cl
InChIKey: IPEBKIMUIHKZJP-UHFFFAOYSA-N
分子式: C5HCl2N3
平均分子量: 173.98 g/mol
単同位体質量: 172.95475239

名称と識別子

優先名称: 4,6-Dichloropyrimidine-5-carbonitrile
IUPAC: 4,6-dichloropyrimidine-5-carbonitrile
英語名: 4,6-dichloropyrimidine-5-carbonitrile
分子式: C5HCl2N3
分子量: 173.99

名称と別名

4,6-dichloropyrimidine-5-carbonitrile5305-45-3DTXSID60344775RefChem:508043DTXCID20295850837-250-24,6-Dichloro-5-cyanopyrimidine4,6-dichloro-pyrimidine-5-carbonitrileMFCD084603935-Pyrimidinecarbonitrile, 4,6-dichloro-4,6-Dichloro-5-pyrimidinecarbonitrileSCHEMBL287569

名称をさらに表示

4,6-Dichloro-5-cyanopyriM...4,6-Dichloropyrimidin-5-carbonitrile4,6-dichloropyrimidine-5-carbonitrile CAS4-aMino-2,6-dichloropyriMidine-5-carbonitrile4,6-Dichloropyrimidine-5-carbonitrile 4,6-Dichloro-5-cyanopyrimidine

SCHEMBL8164586CS-D1611AKOS006290978GS-5883PB295454,6-Dichloro-5-pyrimidinecarbonitrile #SY006107DB-010244

データベース識別子

CAS: 5305-45-3
PubChem CID: 599371
DTXSID: DTXSID60344775
EC Number: 837-250-2
Nikkaji: J46.765K

物性

構造計算による物性

XLogP: 1.8
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: 10
形式電荷: 0
複雑度: 154

物理化学的性質

融点: 145 °C · 145 °C
沸点: 335.2 · 335.2±37.0 °C(Predicted)
比重(密度): 1.6 · 1.60
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -7 · -7.00±0.26(Predicted)
InChI: InChI=1S/C5HCl2N3/c6-4-3(1-8)5(7)10-2-9-4/h2H
InChIKey: IPEBKIMUIHKZJP-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.