3-iodo-2-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 297420
• Molecular Formular: C7H5F3INO
• Molecular Mass: 303.0203796
• Monoisotopic Mass: 302.93679645
• SMILES: c1cc(c(nc1)OCC(F)(F)F)I
• Canonical SMILES: Ic1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C7H5F3INO/c8-7(9,10)4-13-6-5(11)2-1-3-12-6/h1-3H,4H2
• InChIKey: GUUWZDBHSBLCBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 3-iodo-2-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 3-Iodo-2-(2,2,2-trifluoroethoxy)pyridine; 3-碘-2-(2,2,2-三氟乙氧基)吡啶

Database IDs

• CAS Number: 912761-82-1
• MDL Number: MFCD07781168
• PubChem SID: 180682951
• PubChem CID: 42553135

CALCULATED PROPERTIES

• Acid pKa: 19.824827
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0763748
• LogD (pH = 7.4): 3.0764
• Log P: 3.0764003
• Molar Refractivity: 49.4904 cm^3
• Polarizability: 18.9022 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A