2,3,6-TRIFLUOROPYRIDINE CAS#: 3512-18-3; 凯望编码 (ChemWhat Code): 7663

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名2,3,6-TRIFLUOROPYRIDINE
IUPAC Name2,3,6-trifluoropyridine
分子结构Structure of 2,3,6-TRIFLUOROPYRIDINE CAS 3512-18-3
CAS编号 3512-18-3
EINECS NumberNo data available
MDL NumberMFCD03001158
Beilstein Registry NumberNo data available
别名2,3,6-trifluoropyridine, 2,3,6-trifluoro-pyridine, 2,5,6-trifluoropyridine, 2,3,6-trifluoropyridin
分子式C5H2F3N
分子量133.07
InChIInChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H
InChI KeyHRLIANGJWPJFKW-UHFFFAOYSA-N
Canonical SMILESc1cc(nc(c1F)F)F
Patent Information
Patent IDTitlePublication Date
US2015/18328THERAPEUTICALLY ACTIVE COMPOUNDS AND THEIR METHODS OF USE2015
US3947457Method for preparing 2,5-dihalo- and 2,5,6-trihalopyridines1976

Physical Data

AppearanceColorless transparent liquid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Boiling Point, °CPressure (Boiling Point), Torr
115 – 117
118 – 119
115 – 116750

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts19Fbenzene26.84377
COSY (Correlation Spectroscopy)19F,19Fbenzene26.84377
Chemical shifts1HCDCl3400
Chemical shifts1Hneat (no solvent)
Chemical shifts1HCCl4
Chemical shifts19F
2,3,6-TRIFLUOROPYRIDINE CAS#: 3512-18-3 NMRHNMR of 2,3,6-TRIFLUOROPYRIDINE CAS 3512-18-3

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,3,6-TRIFLUOROPYRIDINE CAS 3512-18-3
Route of Synthesis (ROS) of 2,3,6-TRIFLUOROPYRIDINE CAS 3512-18-3
ConditionsYield
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)flamecorrosionexclamation-mark
SignalDanger
GHS Hazard StatementsH226 (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 CodesP210, 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

TransportationNot Classified
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量133.073
logP1.431
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)12.89
Rotatable Bond (RotB)0
Matching Veber Rules2
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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