3-(benzyloxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 53696
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: c1c(cc(cn1)C(F)(F)F)OCc1ccccc1
• Canonical SMILES: FC(c1cncc(c1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-6-12(8-17-7-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: OXCFWRVTTLSOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(benzyloxy)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Benzyloxy-5-(trifluoromethyl)pyridine; 3-Benzyloxy-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD18384832
• PubChem SID: 162058459
• PubChem CID: 21851825

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.1938741
• LogD (pH = 7.4): 3.200143
• Log P: 3.2002237
• Molar Refractivity: 60.9506 cm^3
• Polarizability: 22.602835 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Boiling Point: 114-116°C/1mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%