2-chloro-3-fluoro-5-methylpyridine

• ChemBase ID: 22351
• Molecular Formular: C6H5ClFN
• Molecular Mass: 145.5620032
• Monoisotopic Mass: 145.00945507
• SMILES: c1(c(cc(cn1)C)F)Cl
• Canonical SMILES: Cc1cnc(c(c1)F)Cl
• InChI: InChI=1S/C6H5ClFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
• InChIKey: XZJURWKNRAGMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34552-15-3
• MDL Number: MFCD06658238
• PubChem SID: 160985658
• PubChem CID: 13541365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.235918
• LogD (pH = 7.4): 2.2359185
• Log P: 2.2359185
• Molar Refractivity: 35.0248 cm^3
• Polarizability: 12.895414 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; 98%