4-[(トリメチルシリル)エチニル]安息香酸

4-[(Trimethylsilyl)ethynyl]benzoic acid

HCID 13628190CAS 16116-80-6

部分構造検索類似構造を探す

基本情報

標準SMILES: C[Si](C)(C)C#Cc1ccc(C(=O)O)cc1
InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
分子式: C12H14O2Si
平均分子量: 218.32 g/mol
単同位体質量: 218.07630622

名称と識別子

優先名称: 4-[(Trimethylsilyl)ethynyl]benzoic acid
IUPAC: 4-(2-trimethylsilylethynyl)benzoic acid
現地名: 4-[(トリメチルシリル)エチニル]安息香酸
英語名: 4-((Trimethylsilyl)ethynyl)benzoic acid
分子式: C12H14O2Si
分子量: 218.32

名称と別名

16116-80-64-[(Trimethylsilyl)ethynyl]benzoic acid4-((Trimethylsilyl)ethynyl)benzoic acidDTXSID20545387RefChem:286485DTXCID50496171812-760-84-[2-(trimethylsilyl)ethynyl]benzoic acid4-(2-trimethylsilylethynyl)benzoic acidMFCD06203324Benzoic acid, 4-[2-(trimethylsilyl)ethynyl]-4-((Trimethylsilyl)ethynyl)benzoicacid

名称をさらに表示

4-[(トリメチルシリル)エチニル]安息香酸4-[(Trimethylsilyl)ethynyl]benzoic acid, CAS 16116-80-6

4-(Trimethylsilylethynyl)benzoic acidSCHEMBL6036758GUFYYXWHDBOLBG-UHFFFAOYSA-N4-trimethylsilylethynylbenzoic acidAC4595SBB0526214-(trimethylsilyl)ethynylbenzoic acid;AKOS015908807

データベース識別子

CAS: 16116-80-6
PubChem CID: 13628190
DTXSID: DTXSID20545387
EC Number: 812-760-8
Nikkaji: J2.632.336C

物性

構造計算による物性

極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 295

物理化学的性質

融点: 154 · 154-158°C
沸点: 299.3 · 299.3±32.0 °C(Predicted)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: Pale cream/peach, shiny flakes
酸解離定数(Pka): 3.91 · 3.91±0.10(Predicted)
InChI: 1S/C12H14O2Si/c1-15(2,3)9-8-10-4-6-11(7-5-10)12(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
SMILES: C[Si](C)(C)C#Cc1ccc(cc1)C(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.