2,3-difluoro-4-(trifluoromethyl)pyridine

• ChemBase ID: 54695
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(c(ccn1)C(F)(F)F)F)F
• Canonical SMILES: Fc1nccc(c1F)C(F)(F)F
• InChI: InChI=1S/C6H2F5N/c7-4-3(6(9,10)11)1-2-12-5(4)8/h1-2H
• InChIKey: ZOMVJIOHXSXCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)pyridine
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)pyridine; alpha,alpha,alpha,2,3-Pentafluoro-4-picoline

Database IDs

• CAS Number: 1215034-77-7
• MDL Number: MFCD16610846
• PubChem SID: 162059458
• PubChem CID: 13491638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3127563
• LogD (pH = 7.4): 2.3127563
• Log P: 2.3127563
• Molar Refractivity: 31.3223 cm^3
• Polarizability: 10.69253 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C/400mm

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Store under Argon; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%