2-Chloro-6-bromoquinoline-3-carboxaldehyde CAS#: 73568-35-1; ChemWhat Code: 1117782
Identification
| Product Name | 2-Chloro-6-bromoquinoline-3-carboxaldehyde |
| IUPAC Name | 6-bromo-2-chloroquinoline-3-carbaldehyde |
| Molecular Structure |  |
| CAS Registry Number | 73568-35-1 |
| EINECS Number | No data available |
| MDL Number | MFCD08706312 |
| Beilstein Registry Number | No data available |
| Synonyms | 6-bromo-2-chloro-3-formylquinoline, 2-chloro-6-bromo-quinoline-3-carboxaldehyde, 2-chloro-6-bromo quinoline-3-carbaldehyde, 2-chloro-6-bromo-quinoline-3-carbaldehyde, 2-chloro-6-bromoquinoline-3-carbaldehyde, 6-bromo-2-chloroquinoline-3-carbaldehyde, 6-Bromo-2-chloro-3-formyl quinoline |
| Molecular Formula | C10H5BrClNO |
| Molecular Weight | 270.5 |
| InChI | InChI=1S/C10H5BrClNO/c11-8-1-2-9-6(4-8)3-7(5-14)10(12)13-9/h1-5H |
| InChI Key | DCZCMZVZWKXJAF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC2=NC(=C(C=C2C=C1Br)C=O)Cl |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 186 – 188 | acetonitrile |
| 148 | |
| 188 | |
| 188 – 189 | acetonitrile |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | 1H NMR (400 MHz, DMSO-d6) δ ppm 10.37 (s, 1H) 8.85 (s, 1H) 7.96 (d, J=9.21 Hz, 1H) 7.70 (d, J=2.63 Hz, 1H) 7.62 (dd, J=9.21, 2.63 Hz, 1H) 3.89-3.95 (m, 3H) |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 600 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 151 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 270 | |
| Chemical shifts | 1H | chloroform-d1 | ||
| Chemical shifts | 1H | CDCl3 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | potassium bromide | |
| Bands | nujol | 1680 cm**(-1) |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With cetyltrimethylammonim bromide; trichlorophosphate In acetonitrile for 1.41667h; Vilsmeier-Haack cyclisation; Heating; | 90% |
| With trichlorophosphate at 0 – 90℃; | 85% |
| With trichlorophosphate at 75℃; for 8h; | 75% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): 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, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | 294200 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 270.513 |
| logP | 3.33 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 29.96 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2-Chloro-6-bromoquinoline-3-carboxaldehyde CAS#: 73568-35-1 Used as the intermediates |
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| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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