3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 97446
• Molecular Formular: C12H6ClF3N2O3
• Molecular Mass: 318.6358496
• Monoisotopic Mass: 318.0019044
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(cnc1Oc1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N2O3/c13-10-5-7(12(14,15)16)6-17-11(10)21-9-3-1-8(2-4-9)18(19)20/h1-6H
• InChIKey: HYDDMDMPOBVPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(4-Nitrophenoxy)-3-chloro-5-(trifluoromethyl)pyridine 98%

Database IDs

• MDL Number: MFCD00170959
• PubChem SID: 162084053
• PubChem CID: 2775736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2721953
• LogD (pH = 7.4): 4.2721953
• Log P: 4.2721953
• Molar Refractivity: 68.5586 cm^3
• Polarizability: 24.967243 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant