HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOIC ACID · 4-CARBOXYPHENYLBORONIC ACID PINACOLATE · 4-CARBOXYPHENYLBORONIC ACID PINACOL ESRER · 4-carboxylphenylboronic acid pinacol ester · 4-CARBOXYPHENYLBORONIC ACID, PINACOL ESTER · 4-Carboxybenzeneboronic acid pinacol ester · 4-Carboxylphenylboronic acid pinacol ester 97% · 4-Carboxybenzeneboronic acid pinacol ester, 97%
Identifikatoren & physikalische Daten
| CAS No. | 180516-87-4 |
|---|---|
| Summenformel | C13H17BO4 |
| Durchschnittliche Molmasse | 248,08 g/mol |
| Monoisotopische Masse | 248,12198942 g/mol |
| SMILES | CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C |
| InChIKey | IYDKBQIEOBXLTP-UHFFFAOYSA-N |
| PubChem CID | 2734621 |
| EC No. | 671-851-9 |
| DTXSID | DTXSID90370401 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 55,8 |
|---|---|
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 316 |
| Schmelzpunkt | 228-231 °C(lit.) |
| Siedepunkt | 379.7±25.0 °C(Predicted) |
| Dichte | 1.15±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.09±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White |
| Löslichkeit | Insoluble |
| InChI | InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16) |
| InChIKey | IYDKBQIEOBXLTP-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C=C1 |
| CAS Datenbank | 180516-87-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (20%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Carboxybenzeneboronic acid pinacol ester is used to improvement of transition metal-mediated carbon-carbon as well as carbon-heteroatom cross-coupling reactions as a labeling feature with the focus on the preparation of radio labeled compounds for molecular imaging.