2,3,5,6-tetrafluoro-4-methylpyridine

• ChemBase ID: 94193
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: n1c(c(c(c(c1F)F)C)F)F
• Canonical SMILES: Fc1nc(F)c(c(c1F)C)F
• InChI: InChI=1S/C6H3F4N/c1-2-3(7)5(9)11-6(10)4(2)8/h1H3
• InChIKey: VMJPFTHPDLREJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-methylpyridine
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-methylpyridine
• Synonyms: 4-Methyl-2,3,5,6-tetrafluoropyridine 99%+; 2,3,5,6-Tetrafluoro-4-methylpyridine; 2,3,5,6-四氟-4-甲基吡啶

Database IDs

• CAS Number: 16297-14-6
• MDL Number: MFCD00012345
• PubChem SID: 162080848
• PubChem CID: 4661316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6276639
• LogD (pH = 7.4): 2.6276639
• Log P: 2.6276639
• Molar Refractivity: 31.8373 cm^3
• Polarizability: 10.543908 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C(lit.); 130-131°C
• Flash Point: 32 °C; 89.6 °F
• Density: 1.44; 1.44 g/mL at 25 °C(lit.)
• Refractive Index: 1.414; n20/D 1.414(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H3F4N