Isothiocyanatotrimethylsilane (HCID 75297)

名称と識別子

優先名称: Isothiocyanatotrimethylsilane
IUPAC: isothiocyanato(trimethyl)silane
現地名: トリメチルシリルイソチオシアナート
英語名: TRIMETHYLSILYL ISOTHIOCYANATE
分子式: C4H9NSSi
分子量: 131.27

名称と別名

Trimethylsilyl isothiocyanate2290-65-5IsothiocyanatotrimethylsilaneTrimethylsilylisothiocyanateJK38S9F7MNDTXSID4062307TMS-ITCRefChem:899922DTXCID9036771218-929-7Silane, isothiocyanatotrimethyl-Isothiocyanato(trimethyl)silane

名称をさらに表示

トリメチルシリルイソチオシアナートイソチオシアン酸トリメチルシリルイソチオシアン酸(トリメチルシリル)Trimethylsilyl Isothicyanateisothiocyanatotrimethyl-silanTrimethylsilylisothiocyanate,94%Trimethylsilyl isothiocyanate,97%(TriMethylsilyl)isothiocyanate 99%

(Trimethylsilyl)isothiocyanateMFCD00004797EINECS 218-929-7C4H9NSSiTMSisothiocyanateTMS-isothiocyanateTrimethylisothiocyanatosilanetrimethylsilyl-isothiocyanate

データベース識別子

CAS: 2290-65-5
PubChem CID: 75297
DTXSID: DTXSID4062307
UNII: JK38S9F7MN
EC Number: 218-929-7
Nikkaji: J213.167F

物性

構造計算による物性

極性表面積: 44.5 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: 1
重原子数: 7
形式電荷: 0
複雑度: 98.7

実験および物理化学的性質

SpringerMaterials Properties29Si nuclear magnetic resonance spectrum

物理化学的性質

融点: 32.8 °C · −32.8 °C(lit.)
沸点: 143 °C · 143 °C(lit.)
比重(密度): 0.931 g/mL · 0.931 g/mL at 25 °C(lit.)
蒸気密度: 1 · >1 (vs air)
屈折率: 20 · n20/D 1.482(lit.)
闪点: 95 °F · 95 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
比重: 0.931 · 0.931
水溶解度: 水と反応する。
BRN: 1745262 · 1745262
InChI: 1S/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3
InChIKey: XLTUPERVRFLGLJ-UHFFFAOYSA-N
SMILES: C[Si](C)(C)N=C=S
CAS データベース: 2290 · 2290-65-5(CAS DataBase Reference)
EPAの化学物質情報: Isothiocyanatotrimethylsilane (2290-65-5)

化学的性質

化学的特性clear colorless to light yellow liquid

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, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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

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

安全データ

F: 10-19-21
wgk: 3
tsca: TSCA listed
ridadr: UN 1992 3/PG 3
hs_code: 29319090
risk_code: 10-23/24/25-36/37/38-42
hazard_code: T
safety_code: 23-26-36/37-45
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationSilane, isothiocyanatotrimethyl-: ACTIVE

応用分野 · 2 件

使用Trimethylsilyl isothiocyanate is used as derivatizing reagent during the synthesis of amino acid thiohydantoins. It participates in ring opening reaction of N-substituted aziridines and cyclohexene oxide.

一般的な説明Trimethylsilyl isothiocyanate (TMS-ITC) reacts with fullerene-mixed peroxide C60(O)(OOtBu)4 to yield isothiocyanate derivative C60(NCS)(OH)(OOtBu)4. TMS-ITC undergoes condensation with ethyl 2-benzylamino-5-methyl-3-phenylcyclopent-1-enecarboxylate to yield 1-benzyl-5-methyl-7-phenyl-2-thioxo-1,2,3,5,6,7-hexahydrocyclopentapyrimidin-4-one. It participates in ring opening reaction of N-substituted aziridines and cyclohexene oxide.

調製方法 · 1 件

純化方法The 1H NMR spectrum should have only one peak; if not purify it by repeated fractionation in an all-glass system using a 50cm (4mm internal diameter) column without packing. [Anderson J Am Chem Soc 69 3049 1947, Fehér & Blümcke Chem Ber 90 1934 1957, Neidleim & Hege Synthesis 51 1975, Beilstein 4 III 1861, 4 IV 4011.]