2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9; 凯望编码 (ChemWhat Code): 840267
Identification
| 英文名 | 2-Amino-3,5-dibromobenzaldehyde |
| IUPAC Name | 2-amino-3,5-dibromobenzaldehyde |
| 分子结构 |  |
| CAS编号 | 50910-55-9 |
| EINECS Number | 256-841-0 |
| MDL Number | MFCD00671100 |
| Beilstein Registry Number | No data available |
| 别名 | 3,5-dibromo-2-amino benzaldehyde2-amino-3,5-dibromo-benzaldehyde2-Amino-3,5-dibrombenzaldehyd |
| 分子式 | C7H5Br2NO |
| 分子量 | 278.929 |
| InChI | InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2 |
| InChI Key | RCPAZWISSAVDEA-UHFFFAOYSA-N |
| Canonical SMILES | c1c(cc(c(c1C=O)N)Br)Br |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN115466212 | A 2-(trifluoromethyl)quinoline compound and synthesis method and application thereof | 2022 |
| US4528393 | Derivatives having expectorant activity, the procedure for their preparation and the pharmaceutical compositions which contain them | 1985 |
Physical Data
| Appearance | Yellow crystalline powder |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Flash Point | No data available |
| Refractive index | 1.6400 (estimate) |
| Sensitivity | Air Sensitive |
| Melting Point, °C | Solvent (Melting Point) |
| 136.2 – 138.6 | |
| 137 – 139 | ethanol |
| 137 – 137.5 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 125 |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 125 |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | KBr | 1660 cm**(-1) |
| Bands | CHCl3 | 3490 – 1665 cm**(-1) |
| Description (Mass Spectrometry) |
| fragmentation pattern, spectrum |
| spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Absorption maxima | methanol | 234, 261.5 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With bromine; potassium bromide In water | 91.1% |
| With bromine; potassium bromide In ethanol; water at 20℃; for 1h; Temperature; | 91.9% |
| With bromine; potassium bromide In ethanol; water for 1h; Ambient temperature; | 80% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (10.53%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (89.47%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Keep material sealed and store in a cool, dry place, away from sunlight and moisture. |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 278.931 |
| logP | 2.926 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.09 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9 is for the production of ambroxol and ambroxol EP impurity E. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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