3,4-DIFLUOROBENZONITRILE CAS#: 6424-62-0; ChemWhat Code: 38854
Identification
| Product Name | 3,4-DIFLUOROBENZONITRILE |
| Molecular Structure |  |
| CAS Registry Number | 6424-62-0 |
| Synonyms | 3-(6-amino-5,7-dichloro-3-oxo-3H-benzo[b]thiophen-2-ylidene)-5,7-dichloro-indolin-2-one, 3-(6-Amino-5,7-dichlor-3-oxo-3H-benzo[b]thiophen-2-yliden)-5,7-dichlor-indolin-2-on |
| Molecular Formula | C16H6Cl4N2O2S |
| Molecular Weight | 432.108 |
| InChI | InChI=1S/C16H6Cl4N2O2S/c17-4-1-5-9(16(24)22-12(5)8(19)2-4)15-13(23)6-3-7(18)11(21)10(20)14(6)25-15/h1-3H,21H2,(H,22,24)/b15-9+ |
| InChI Key | UWMVLHVAUXCMHP-OQLLNIDSSA-N |
| Canonical SMILES | c1c(cc(c2c1/C(=C\3/C(=O)c4cc(c(c(c4S3)Cl)N)Cl)/C(=O)N2)Cl)Cl |
| Patent Information |
| No data available |
Physical Data
| Appearance | White crystal |
| Flash Point | 69℃ |
| Melting Point, °C |
| 48-53℃ |
| Boiling Point |
| 180℃ |
Spectra
| No data available |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrogen In ethyl acetate at 20℃; under 7600.51 Torr; for 6h; Autoclave; |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| Precautionary Statement Codes | 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 | Class 4.1; Packaging Group: II; UN Number: 1325 |
| Under the room temperature and away from light | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 432.114 |
| logP | 4.514 |
| HBA | 4 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 97.49 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3,4-Difluorobenzonitrile is an important intermediate for selective herbicide cyhalofopbutyl. |
| Fenfluroxim is a selective herbicide for rice. |
| It is quite safe for transplanting and direct sowing rice, and is an internationally recognized excellent rice herbicide. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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