2-(2,4-difluorophenyl)pyridine

• ChemBase ID: 70419
• Molecular Formular: C11H7F2N
• Molecular Mass: 191.1767864
• Monoisotopic Mass: 191.05465567
• SMILES: c1(ccccn1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccccn1
• InChI: InChI=1S/C11H7F2N/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11/h1-7H
• InChIKey: SSABEFIRGJISFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)pyridine
• IUPAC Traditional name: 2-(2,4-difluorophenyl)pyridine
• Synonyms: 2-(2,4-Difluorophenyl)pyridine; 2-(2,4-Difluorophenyl)pyridine; 2-(2,4-二氟苯基)吡啶

Database IDs

• CAS Number: 391604-55-0
• MDL Number: MFCD07787526
• PubChem SID: 162036138; 24884933
• PubChem CID: 11263359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0697117
• LogD (pH = 7.4): 3.073998
• Log P: 3.074053
• Molar Refractivity: 49.0981 cm^3
• Polarizability: 19.68124 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/0.4 mmHg
• Flash Point: 103 °C; 217.4 °F
• Density: 1.254 g/mL at 25 °C
• Refractive Index: n20/D 1.570

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H7F2N

DETAILS

Sigma Aldrich - 667676

Application
Ligand used in a blue-light emitting Ir(III) complexes suitable for use as phosphorescent OLEDs.1
Packaging
1 g in glass bottle