6-chloro-3-fluoro-2-methylpyridine

• ChemBase ID: 22295
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1(ccc(c(n1)C)F)Cl
• Canonical SMILES: Clc1ccc(c(n1)C)F
• InChI: InChI=1S/C6H5ClFN/c1-4-5(8)2-3-6(7)9-4/h2-3H,1H3
• InChIKey: ICSRNKKGNHKSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-fluoro-2-methylpyridine
• IUPAC Traditional name: 6-chloro-3-fluoro-2-methylpyridine
• Synonyms: 2-Chloro-5-fluoro-6-methylpyridine; 6-Chloro-3-fluoro-2-picoline; 6-Chloro-3-fluoro-2-methylpyridine

Database IDs

• CAS Number: 884494-78-4
• MDL Number: MFCD04972391
• PubChem SID: 160985602
• PubChem CID: 19867376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8538668
• LogD (pH = 7.4): 1.8538673
• Log P: 1.8538673
• Molar Refractivity: 34.5751 cm^3
• Polarizability: 12.871592 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

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

Product Information

• Purity: 97%; 98%