(トリメチルシリル)アセトニトリル

(Trimethylsilyl)acetonitrile

HCID 87557CAS 18293-53-3

部分構造検索類似構造を探す

基本情報

標準SMILES: C[Si](C)(C)CC#N
InChIKey: WJKMUGYQMMXILX-UHFFFAOYSA-N
分子式: C5H11NSi
平均分子量: 113.23 g/mol
単同位体質量: 113.06607588

名称と識別子

優先名称: (Trimethylsilyl)acetonitrile
IUPAC: 2-trimethylsilylacetonitrile
現地名: (トリメチルシリル)アセトニトリル
英語名: (TRIMETHYLSILYL)ACETONITRILE
分子式: C5H11NSi
分子量: 113.23

名称と別名

(Trimethylsilyl)acetonitrile18293-53-32-(trimethylsilyl)acetonitrile2-TRIMETHYLSILYLACETONITRILEAcetonitrile, 2-(trimethylsilyl)-5XB7XHD8BUEINECS 242-169-5DTXSID60171361RefChem:70547DTXCID9093852242-169-5TRIMETHYLSILYLACETONITRILE

名称をさらに表示

2-トリメチルシリルアセトニトリル(トリメチルシリル)アセトニトリル2-(トリメチルシリル)アセトニトリルトリメチルシリルアセトニトリル2-(TrimethyTRIMETHYLSILYACETONITRILE(CYANOMETHYL)TRIMETHYLSILANE

C5H11NSiMFCD00001882trimethylsilanyl-acetonitrileAcetonitrile, (trimethylsilyl)-TMSANAcetonitrile,2-(trimethylsilyl)-TMSCH2CNUNII-5XB7XHD8BU

データベース識別子

CAS: 18293-53-3
PubChem CID: 87557
DTXSID: DTXSID60171361
UNII: 5XB7XHD8BU
EC Number: 242-169-5
Nikkaji: J266.101B

物性

構造計算による物性

極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 92.4

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

沸点: 65 · 65-70 °C20 mm Hg(lit.)
比重(密度): 0.827 g/mL · 0.827 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.420(lit.)
闪点: 122 °F · 122 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: sol 最も一般的な有機溶剤。
外見: 液体
色: 無色透明～麦わら色
比重: 0.829 · 0.829
BRN: 1738845 · 1738845
InChI: InChI=1S/C5H11NSi/c1-7(2,3)5-4-6/h5H2,1-3H3
InChIKey: WJKMUGYQMMXILX-UHFFFAOYSA-N
SMILES: C(#N)C[Si](C)(C)C

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationAcetonitrile, (trimethylsilyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

F: 21
wgk: 3
tsca: No
ridadr: UN 1993 3/PG 3
hs_code: 29310099
risk_code: 10-23/24/25-36/37/38
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用(Trimethylsilyl)acetonitrile has been used in catalytic cyanomethylation of various carbonyl compounds in the presence of Lewis bases.

調製方法 · 2 件

製造方法From chlorotrimethylsilane, zinc, and XCH2CN, (X = Cl, 61% yield; X = Br, 81% yield).

純化方法Check if NMR and IR spectra show impurities; if present dissolve it in *C6H6 (10volumes), wash it with buffer (AcOH/AcONa pH ca 7) several times, dry (CaCl2) it, evaporate and distil it. IR: (CCl4) 2215 (CN) cm-1, NMR (CCl4): 0.23 (s, 9H, SiMe3), and 1.53 (s, 2H, CH2CN). [Matsuda et al. J Chem Soc, Perkin Trans 1 26 1979, Beilstein 4 IV 3974.]