2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ANILINE · an-2-yL · CAS:191171-55-8 · -1,3,2-dioxaboroL · 2-(4,4,5,5-TetramethyL · 2-Aminophenylboronic A · 2-DIOXABOROLAN-2-YL)ANILINE · 2-Aminobenzeneboronic acid pin
Identifiers & Physical Properties
| CAS No. | 191171-55-8 |
|---|---|
| Molecular formula | C12H18BNO2 |
| Average molar mass | 219.09 g/mol |
| Monoisotopic mass | 219.14305922 g/mol |
| SMILES | CC1(C)OB(c2ccccc2N)OC1(C)C |
| InChIKey | ZCJRWQDZPIIYLM-UHFFFAOYSA-N |
| PubChem CID | 2734652 |
| EC No. | 626-344-7 |
| DTXSID | DTXSID50370422 |
Chemical & Physical Properties
| Topological polar surface area | 44.5 |
|---|---|
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 252 |
| Melting point | 63-68 °C (lit.) |
| Boiling point | 125°C/1.5mmHg(lit.) |
| Density | 1.05±0.1 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Methanol (Slightly)Insoluble |
| pKa (acidity coefficient) | 3.51±0.10(Predicted) |
| Physical state | Crystalline Powder |
| Color | Cream |
| Sensitivity | Air Sensitive |
| BRN | 8548809 |
| InChI | InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3 |
| InChIKey | ZCJRWQDZPIIYLM-UHFFFAOYSA-N |
| SMILES | C1(N)=CC=CC=C1B1OC(C)(C)C(C)(C)O1 |
| CAS DataBase Reference | 191171-55-8(CAS DataBase Reference) |
| UNSPSC Code | 12352103 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 29310099 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29310099 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Reactant involved in synthesis of:Indolo[3,4-cd][1]benzazepines via Pictet-Spengler-type cyclizationsAntimicrobial amphiphilic aryl peptideomimeticsPyridoquinazolines and benzo[h][1,6]naphthyridines via intramolecular electrophilic substitution reactionsThienopyridine derivativesDihydroquinolonesMethacrylamidophenylboronic acids
Uses
Reactant involved in synthesis of: Indolo[3,4-cd]benzazepines via Pictet-Spengler-type cyclizations Antimicrobial amphiphilic aryl peptideomimetics Pyridoquinazolines and benzo[h] naphthyridines via intramolecular electrophilic substitution reaction