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(3-Carbamoylphenyl)boronic acid
3-CARBAMOYLPHENYLBORONIC ACID · 3-AminocarbonyL · BENZAMIDE-3-BORONIC ACID · (3-carbamoylphenyl)boronicaci · 3-Carbamoylbenzeneboronic acid · 3-(Aminocarbonyl)Phenylboronic · 3-CARBOXAMIDEPHENYLBORONIC ACID · 3-AMINOCARBONYLPENYLBORONIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 351422-73-6 |
|---|---|
| Summenformel | C7H8BNO3 |
| Durchschnittliche Molmasse | 164,96 g/mol |
| Monoisotopische Masse | 165,0597233 g/mol |
| SMILES | NC(=O)c1cccc(B(O)O)c1 |
| InChIKey | WDGWHKRJEBENCE-UHFFFAOYSA-N |
| PubChem CID | 2737814 |
| EC No. | 626-786-0 |
| DTXSID | DTXSID90372263 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 83,6 |
|---|---|
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 174 |
| Schmelzpunkt | 221-226 °C |
| Siedepunkt | 408.1±47.0 °C(Predicted) |
| Dichte | 1.32±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 7.84±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to off-white |
| InChI | 1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10) |
| InChIKey | WDGWHKRJEBENCE-UHFFFAOYSA-N |
| SMILES | NC(=O)c1cccc(c1)B(O)O |
| CAS Datenbank | 351422-73-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.WarningH302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (15.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 51 reports by companies.There are 7 notifications provided by 50 of 51 reports by companies with hazard statement code(s).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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (92.2%)Skin Irrit. 2 (17.6%)Eye Irrit. 2A (17.6%)STOT SE 3 (15.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29310095 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reactant involved in the synthesis of a variety of inhibitors including:• ;Orally active phosphodiesterase 10A inhibitors1• ;Pyrimidine derivatives as TpI2 kinase inhibitors2• ;Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:• ;Oxidative cross-coupling with mercaptoacetylenes4• ;Trifluoromethylation via a Collidine trifluoromethylating agent5• ;Suzuki cross-coupling reactions6