2-[(2-chloro-4-nitrophenoxy)methyl]pyridine

• ChemBase ID: 795800
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1c(cccc1)COc1c(cc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1cc(ccc1OCc1ccccn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9ClN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h1-7H,8H2
• InChIKey: GWYKHOLLVPAQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-nitrophenoxy)methyl]pyridine
• IUPAC Traditional name: 2-(2-chloro-4-nitrophenoxymethyl)pyridine
• Synonyms: 2-((2-Chloro-4-nitrophenoxy)Methyl)pyridine

Database IDs

• CAS Number: 179687-79-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.940002
• LogD (pH = 7.4): 2.9477758
• Log P: 2.947876
• Molar Refractivity: 65.58 cm^3
• Polarizability: 25.349665 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%