4-(1,1-ジメチル-2-プロピニルオキシ)ベンゾニトリル

4-[(2-Methylbut-3-yn-2-yl)oxy]benzonitrile

HCID 2779072CAS 33143-92-9

部分構造検索類似構造を探す

基本情報

標準SMILES: C#CC(C)(C)Oc1ccc(C#N)cc1
InChIKey: BJBUSSBIFHSXBR-UHFFFAOYSA-N
分子式: C12H11NO
平均分子量: 185.22 g/mol
単同位体質量: 185.08406397

名称と識別子

優先名称: 4-[(2-Methylbut-3-yn-2-yl)oxy]benzonitrile
IUPAC: 4-(2-methylbut-3-yn-2-yloxy)benzonitrile
現地名: 4-(1,1-ジメチル-2-プロピニルオキシ)ベンゾニトリル
英語名: 4-[(1,1-Dimethylprop-2-ynyl)oxy]benzonitrile
分子式: C12H11NO
分子量: 185.22

名称と別名

33143-92-94-((2-Methylbut-3-yn-2-yl)oxy)benzonitrile4-[(2-Methylbut-3-yn-2-yl)oxy]benzonitrileDTXSID00381260RefChem:286333DTXCID30332285640-347-04-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE4-(2-methylbut-3-yn-2-yloxy)benzonitrileMFCD001742704-[(1,1-dimethyl-2-propynyl)oxy]benzonitrile4-(1,1-dimethyl-2-propynyloxy)benzonitrile

名称をさらに表示

4-(1,1-ジメチル-2-プロピニルオキシ)ベンゾニトリル4-[(2-メチルブタ-3-イン-2-イル)オキシ]ベンゾニトリル3-(4-CYANOPHENOXY)-3-METHYLBUT-1-YNE4-((2-methyl-3-yne-2-yl)oxy)benzenitrileBenzonitrile, 4-[(1,1-dimethyl-2-propyn-1-yl)oxy]-4-[(1,1-DIMETHYLPROP-2-YNYL)OXY]BENZONITRILE(WXG02676)

AKOS 918854-[(2-Methyl-3-butyn-2-yl)oxy]benzonitrile4-[(1,1-Dimethylprop-2-yn-1-yl)oxy]benzonitrileBenzonitrile,4-[(1,1-dimethyl-2-propyn-1-yl)oxy]-SCHEMBL6948975BJBUSSBIFHSXBR-UHFFFAOYSA-NSBB0902843-(p-cyanophenoxy)-3-methybut-1-yne

データベース識別子

CAS: 33143-92-9
PubChem CID: 2779072
DTXSID: DTXSID00381260
EC Number: 640-347-0
Nikkaji: J3.611.443F

物性

構造計算による物性

XLogP: 2.3
極性表面積: 33 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: 3
重原子数: 14
形式電荷: 0
複雑度: 280

物理化学的性質

融点: 30 °C · 30 °C
沸点: 313.4 · 313.4±22.0 °C(Predicted)
比重(密度): 1.06 · 1.06±0.1 g/cm3(Predicted)
外見: solid
色: White to off-white

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+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.