5-chloro-3-(difluoromethyl)-2-fluoropyridine

• ChemBase ID: 66173
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1(c(cc(cn1)Cl)C(F)F)F
• Canonical SMILES: Clc1cnc(c(c1)C(F)F)F
• InChI: InChI=1S/C6H3ClF3N/c7-3-1-4(5(8)9)6(10)11-2-3/h1-2,5H
• InChIKey: MLUSBHZAKFOHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(difluoromethyl)-2-fluoropyridine
• IUPAC Traditional name: 5-chloro-3-(difluoromethyl)-2-fluoropyridine
• Synonyms: 5-Chloro-3-(difluoromethyl)-2-fluoropyridine

Database IDs

• MDL Number: MFCD16140198
• PubChem SID: 162031912
• PubChem CID: 20249414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2853386
• LogD (pH = 7.4): 2.2853386
• Log P: 2.2853386
• Molar Refractivity: 35.021 cm^3
• Polarizability: 12.707654 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%