1-(4-シアノベンジル)-1H-イミダゾール

4-(Imidazol-1-ylmethyl)benzonitrile

HCID 1236449

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 112809-54-8
標準SMILES: N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
分子式: C11H9N3
平均分子量: 183.21 g/mol
単同位体質量: 183.0796473

名称と識別子

優先名称: 4-(Imidazol-1-ylmethyl)benzonitrile
IUPAC: 4-(imidazol-1-ylmethyl)benzonitrile
現地名: 1-(4-シアノベンジル)-1H-イミダゾール
英語名: 4-(1H-Imidazol-1-ylmethyl)benzonitrile
分子式: C11H9N3
分子量: 183.21

名称と別名

112809-54-84-(1H-imidazol-1-ylmethyl)benzonitrile4-(imidazol-1-ylmethyl)benzonitrile4-((1H-imidazol-1-yl)methyl)benzonitrileMAT6XRA8344-(Imidazol-1-ylmethyl)benzenecarbonitrile4-[(1H-imidazol-1-yl)methyl]benzonitrileBenzonitrile, 4-(1H-imidazol-1-ylmethyl)-DTXSID80361242RefChem:516206DTXCID00312291887-097-0

名称をさらに表示

4-(1H-イミダゾール-1-イルメチル)ベンゾニトリル1-(4-シアノベンジル)-1H-イミダゾール4-[(1H-イミダゾール-1-イル)メチル]ベンゾニトリルCompound Fr124694-[(1-Imidazolyl)methyl]benzonitrile4-(1H-Imidazol-1-ylmethyl)benzonitrile 97%

MFCD080605251-(4-cyanobenzyl)imidazole1-(4-cyanobenzyl)-imidazoleCHEMBL3498224-Imidazol-1-ylmethyl-benzonitrile1-(4-Cyanobenzyl)-1H-imidazoleUNII-MAT6XRA834SCHEMBL771716

データベース識別子

CAS: 112809-54-8
PubChem CID: 1236449
DTXSID: DTXSID80361242
ChEMBL: CHEMBL349822
ChEBI: CHEBI:194817
UNII: MAT6XRA834
EC Number: 887-097-0
Nikkaji: J1.431.365F

物性

構造計算による物性

XLogP: 1.3
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: 2
重原子数: 14
形式電荷: 0
複雑度: 222

物理化学的性質

融点: 102.5 · 102.5-103.5
沸点: 398 · 398.0±25.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 6.56 · 6.56±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.