2,3,6-trifluoropyridine

• ChemBase ID: 12156
• Molecular Formular: C5H2F3N
• Molecular Mass: 133.0712896
• Monoisotopic Mass: 133.01393373
• SMILES: c1c(nc(c(c1)F)F)F
• Canonical SMILES: Fc1ccc(c(n1)F)F
• InChI: InChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H
• InChIKey: HRLIANGJWPJFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluoropyridine
• IUPAC Traditional name: 2,3,6-trifluoropyridine
• Synonyms: 2,3,6-Trifluoropyridine; 2,3,6-Trifluoropyridine; 2,3,6-三氟吡啶

Database IDs

• CAS Number: 3512-18-3
• EC Number: 000-000-0
• MDL Number: MFCD03001158
• Beilstein Number: 1365146
• PubChem SID: 160975463
• PubChem CID: 2783288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9715406
• LogD (pH = 7.4): 1.9715406
• Log P: 1.9715406
• Molar Refractivity: 26.5797 cm^3
• Polarizability: 8.882035 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C; 100-102°C; 118-119°C
• Flash Point: 30°C; 30°C(86°F)
• Density: 1.402; 1.499
• Refractive Index: 1.42; 1.4200

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338-P337+P313

Product Information

• Purity: 95+%; 97%; 99%