4-[3-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 65471
• Molecular Formular: C12H8F3N
• Molecular Mass: 223.1938296
• Monoisotopic Mass: 223.06088392
• SMILES: c1cc(ccn1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1ccncc1)(F)F
• InChI: InChI=1S/C12H8F3N/c13-12(14,15)11-3-1-2-10(8-11)9-4-6-16-7-5-9/h1-8H
• InChIKey: JHXHMMVSNKGFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]pyridine
• Synonyms: 4-(3-(Trifluoromethyl)phenyl)pyridine

Database IDs

• CAS Number: 5957-98-2
• MDL Number: MFCD15475192
• PubChem SID: 162031210
• PubChem CID: 46315290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.16868
• LogD (pH = 7.4): 3.2789867
• Log P: 3.2806473
• Molar Refractivity: 55.011 cm^3
• Polarizability: 21.308563 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%