3-fluoro-4-methylpyridine

• ChemBase ID: 17957
• Molecular Formular: C6H6FN
• Molecular Mass: 111.1169432
• Monoisotopic Mass: 111.04842742
• SMILES: c1cncc(c1C)F
• Canonical SMILES: Cc1ccncc1F
• InChI: InChI=1S/C6H6FN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
• InChIKey: WZMOEPZZTTWDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylpyridine
• IUPAC Traditional name: 3-fluoro-4-methylpyridine
• Synonyms: 3-Fluoro-4-methylpyridine; 3-Fluoro-4-picoline

Database IDs

• CAS Number: 399-88-2
• MDL Number: MFCD04114226
• PubChem SID: 160981264
• PubChem CID: 345367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4051535
• LogD (pH = 7.4): 1.4116136
• Log P: 1.4116967
• Molar Refractivity: 29.1587 cm^3
• Polarizability: 10.868645 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135.6°C/748mm
• Density: 1.08
• Refractive Index: 1.4795

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%