1-Methyl-1H-imidazole-2-carbonitrile

HCID 10953443

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基本情報

CAS: 45515-45-5
標準SMILES: Cn1ccnc1C#N
InChIKey: VUHMRVLSRIYKKU-UHFFFAOYSA-N
分子式: C5H5N3
平均分子量: 107.11 g/mol
単同位体質量: 107.04834716

名称と識別子

優先名称: 1-Methyl-1H-imidazole-2-carbonitrile
IUPAC: 1-methylimidazole-2-carbonitrile
英語名: 1-METHYL-1H-IMIDAZOLE-2-CARBONITRILE
分子式: C5H5N3
分子量: 107.11

名称と別名

1-Methyl-1H-imidazole-2-carbonitrile45515-45-5DTXSID20449472RefChem:76203DTXCID50400293869-631-4VRBIIAGKRWHJQE-UHFFFAOYSA-N1-Methyl-2-cyanoimidazole1-methylimidazole-2-carbonitrileMFCD082368461H-IMIDAZOLE-2-CARBONITRILE, 1-METHYL-SCHEMBL1818455

名称をさらに表示

1-methyl-2-imidazolecarbonitrileMethyl-1H-iMidazole-2-carbonitrile1-Methyl-1H-imidazol-2-carbonitrile1-methyl-1H-imidazole-2-carbonitrile(SALTDATA: FREE)

SCHEMBL1819666SCHEMBL1995889VUHMRVLSRIYKKU-UHFFFAOYSA-N1-Methyl-2-imidazole carbonitrileAKOS006282956PB34281AS-62650SY034553

データベース識別子

CAS: 45515-45-5
PubChem CID: 10953443
DTXSID: DTXSID20449472
EC Number: 869-631-4
Nikkaji: J929.314K

物性

構造計算による物性

XLogP: 0.1
極性表面積: 41.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 123

物理化学的性質

沸点: 65 · 65-70℃ (0.4 Torr)
比重(密度): 1.12 · 1.12±0.1 g/cm3 (20 ºC 760 Torr)
闪点: 96.2 · 96.2±22.6℃
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.38 · 2.38±0.25(Predicted)
CAS データベース: 45515 · 45515-45-5

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)

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