3-chloro-2,5,6-trifluoropyridine

• ChemBase ID: 93790
• Molecular Formular: C5HClF3N
• Molecular Mass: 167.5163496
• Monoisotopic Mass: 166.97496138
• SMILES: n1c(c(cc(c1F)F)Cl)F
• Canonical SMILES: Fc1cc(Cl)c(nc1F)F
• InChI: InChI=1S/C5HClF3N/c6-2-1-3(7)5(9)10-4(2)8/h1H
• InChIKey: OROKHXKJSDPRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5,6-trifluoropyridine
• IUPAC Traditional name: 3-chloro-2,5,6-trifluoropyridine
• Synonyms: 3-Chloro-2,5,6-trifluoropyridine; 3-Chloro-2,5,6-trifluoropyridine; 3-氯-2,5,6-三氟吡啶

Database IDs

• CAS Number: 2879-42-7
• MDL Number: MFCD03001160
• Beilstein Number: 1424722
• PubChem SID: 162080456
• PubChem CID: 2783252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5755851
• LogD (pH = 7.4): 2.5755851
• Log P: 2.5755851
• Molar Refractivity: 31.3845 cm^3
• Polarizability: 10.937825 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134°C; 132-134°C
• Flash Point: >100°C(212°F)
• Refractive Index: 1.456; 1.4560

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312-H332
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%; 98+%