2,3,6-TRIFLUOROPYRIDINE CAS#: 3512-18-3; ChemWhat Code: 7663
Identification
Product Name | 2,3,6-TRIFLUOROPYRIDINE |
IUPAC Name | 2,3,6-trifluoropyridine |
Molecular Structure | |
CAS Registry Number | 3512-18-3 |
EINECS Number | No data available |
MDL Number | MFCD03001158 |
Beilstein Registry Number | No data available |
Synonyms | 2,3,6-trifluoropyridine, 2,3,6-trifluoro-pyridine, 2,5,6-trifluoropyridine, 2,3,6-trifluoropyridin |
Molecular Formula | C5H2F3N |
Molecular Weight | 133.07 |
InChI | InChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H |
InChI Key | HRLIANGJWPJFKW-UHFFFAOYSA-N |
Canonical SMILES | c1cc(nc(c1F)F)F |
Patent Information | ||
Patent ID | Title | Publication Date |
US2015/18328 | THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE | 2015 |
US3947457 | Method for preparing 2,5-dihalo- and 2,5,6-trihalopyridines | 1976 |
Physical Data
Appearance | Colorless transparent liquid |
Solubility | No data available |
Flash Point | No data available |
Refractive index | No data available |
Sensitivity | No data available |
Boiling Point, °C | Pressure (Boiling Point), Torr |
115 – 117 | |
118 – 119 | |
115 – 116 | 750 |
Spectra
Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
Chemical shifts | 19F | benzene | 26.84 | 377 |
COSY (Correlation Spectroscopy) | 19F,19F | benzene | 26.84 | 377 |
Chemical shifts | 1H | CDCl3 | 400 | |
Chemical shifts | 1H | neat (no solvent) | ||
Chemical shifts | 1H | CCl4 | ||
Chemical shifts | 19F |
Route of Synthesis (ROS)
Conditions | Yield |
With ammonium hydroxide In 1,4-dioxane at 100℃; for 12h; | 85.2% |
With ammonium hydroxide In 1,4-dioxane at 100℃; for 12h; | 85.2% |
With ammonia In water at 100℃; for 3h; | 74% |
Safety and Hazards
Pictogram(s) | |
Signal | Danger |
GHS Hazard Statements | H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (16.67%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (83.33%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (83.33%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.33%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
Transportation | Not Classified |
Under the room temperature and away from light | |
HS Code | No data available |
Storage | Under the room temperature and away from light |
Shelf Life | 1 year |
Market Price | USD |
Druglikeness | |
Lipinski rules component | |
Molecular Weight | 133.073 |
logP | 1.431 |
HBA | 1 |
HBD | 0 |
Matching Lipinski Rules | 4 |
Veber rules component | |
Polar Surface Area (PSA) | 12.89 |
Rotatable Bond (RotB) | 0 |
Matching Veber Rules | 2 |
Use Pattern |
2,3,6-TRIFLUOROPYRIDINE CAS#: 3512-18-3 is often used as a pharmaceutical intermediate |
2,3,6-TRIFLUOROPYRIDINE CAS#: 3512-18-3 also be used to prepare small molecule inhibitors of MALT1. |
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Approved Manufacturers | |
Caming Pharmaceutical Ltd | http://www.caming.com/ |
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