2-chloro-3-(difluoromethyl)-6-methylpyridine

• ChemBase ID: 66215
• Molecular Formular: C7H6ClF2N
• Molecular Mass: 177.5790464
• Monoisotopic Mass: 177.01568332
• SMILES: c1(c(ccc(n1)C)C(F)F)Cl
• Canonical SMILES: FC(c1ccc(nc1Cl)C)F
• InChI: InChI=1S/C7H6ClF2N/c1-4-2-3-5(7(9)10)6(8)11-4/h2-3,7H,1H3
• InChIKey: KDYWILYJTDJUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(difluoromethyl)-6-methylpyridine
• IUPAC Traditional name: 2-chloro-3-(difluoromethyl)-6-methylpyridine
• Synonyms: 2-Chloro-3-(difluoromethyl)-6-methylpyridine

Database IDs

• MDL Number: MFCD22199315
• PubChem SID: 162031954
• PubChem CID: 60623008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1002257
• LogD (pH = 7.4): 2.100253
• Log P: 2.1002533
• Molar Refractivity: 39.4427 cm^3
• Polarizability: 14.569485 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%