CAS 447440-43-9 (4S,5S)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1-oxa-3-aza-2-silacyclopentane (HCID 10333223)

基本情報

CAS: 447440-43-9
標準SMILES: C=CC[Si]1(Cl)O[C@@H](c2ccccc2)[C@H](C)N1C
InChIKey: XHCRAANIMMYPDV-APBZJUGRSA-N
分子式: C13H18ClNOSi
平均分子量: 267.82 g/mol
単同位体質量: 267.0846184

名称と識別子

優先名称: (4S,5S)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1-oxa-3-aza-2-silacyclopentane
IUPAC: (4S,5S)-2-chloro-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazasilolidine
現地名: (4S,5S)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-1-OXA-3-AZA-2-SILACYCLOPENTANE, MIN. 98% (〜2:1 MIXTURE OF DIASTEREOMERS)
英語名: (s,s)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-[1,3,2]-OXAZASILOLIDINE
分子式: C13H18ClNOSi
分子量: 267.83

名称と別名

(4S,5S)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-1-OXA-3-AZA-2-SILACYCLOPENTANERefChem:403493684-530-3447440-43-9(4S,5S)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazasilolidine(4S,5S)-2-chloro-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazasilolidine(4S,5S)-2-Chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidineC13H18ClNOSiSCHEMBL2682527DTXSID10438299XHCRAANIMMYPDV-APBZJUGRSA-NAKOS025295337

名称をさらに表示

(4S,5S)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-1-OXA-3-AZA-2-SILACYCLOPENTANE, MIN. 98% (〜2:1 MIXTURE OF DIASTEREOMERS)(4S,5S)-2-アリル-2-クロロ-3,4-ジメチル-5-フェニル-1-オキサ-3-アザ-2-シラシクロペンタン(4S,5S)-2-アリル-2-クロロ-3,4-ジメチル-5-フェニル-1-オキサ-3-アザ-2-シラシクロペンタン, min. 98% (〜2:1 mixture of diastereomers)1-Oxa-3-aza-2-silacyclopentane,2-chloro-3,4-dimethyl-5-pheny...(s,s)-2-ALLYL-2-CHLORO-3,4-DIMETHYL-5-PHENYL-[1,3,2]-OXAZASILOLIDINE1-Oxa-3-aza-2-silacyclopentane, 2-chloro-3,4-dimethyl-5-phenyl-2-(2-propen-1-yl)-, (4S,5S)-

物性

構造計算による物性

極性表面積: 12.5 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: 3
重原子数: 17
形式電荷: 0
複雑度: 283

物理化学的性質

比重(密度): 1.095 g/mL · 1.095 g/mL at 25 °C
屈折率: 20 · n20/D1.517
闪点: 38 ℃ · 38℃
酸解離定数(Pka): 4.43 · 4.43±0.60(Predicted)
外見: liquid
比重: 1.01 · 1.01
沸点: 120 °C/5 · 120°C/5 mmHg
InChI: 1S/C13H18ClNOSi/c1-4-10-17(14)15(3)11(2)13(16-17)12-8-6-5-7-9-12/h4-9,11,13H,1,10H2,2-3H3/t11-,13+,17/m0/s1
InChIKey: XHCRAANIMMYPDV-APBZJUGRSA-N
SMILES: C[C@H]1[C@@H](O[Si](Cl)(CC=C)N1C)c2ccccc2

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]；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]

P210, P231+P232, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P402+P404, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Water-react. 2 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 3132 / PGII
risk_code: 10-15-36/37/38
hazard_code: F,Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3Water-react 2
ストレージクラス: 4.3 - Hazardous materials which set free flammable gases upon contact with water

化学と産業

応用分野

使用Leighton′s Strained Silacycles: Powerful Enantioselective Allylation ReagentsPractical, enantioselective allylation of acylhydrazonesEnantioselective allylation of ketimines: synthesis of tertiary carbinamines

一般的な説明This product is a mixture of diastereomers.