2-chloro-4-(difluoromethyl)-3-fluoropyridine

• ChemBase ID: 53695
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1(c(c(ccn1)C(F)F)F)Cl
• Canonical SMILES: FC(c1ccnc(c1F)Cl)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-4(8)3(6(9)10)1-2-11-5/h1-2,6H
• InChIKey: KXJSIJWAANCHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(difluoromethyl)-3-fluoropyridine
• IUPAC Traditional name: 2-chloro-4-(difluoromethyl)-3-fluoropyridine
• Synonyms: 2-Chloro-3-fluoro-4-(difluoromethyl)pyridine; 2-Chloro-alpha,alpha-3-trifluoro-4-picoline; 2-Chloro-4-(difluoromethyl)-3-fluoropyridine 97%

Database IDs

• MDL Number: MFCD18384831
• PubChem SID: 162058458
• PubChem CID: 53435082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1115851
• LogD (pH = 7.4): 2.1115851
• Log P: 2.1115851
• Molar Refractivity: 35.0676 cm^3
• Polarizability: 12.772607 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%