2-(4-chlorophenoxy)-3-nitropyridine

• ChemBase ID: 73923
• Molecular Formular: C11H7ClN2O3
• Molecular Mass: 250.63788
• Monoisotopic Mass: 250.01451977
• SMILES: n1c(c(ccc1)[N+](=O)[O-])Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7ClN2O3/c12-8-3-5-9(6-4-8)17-11-10(14(15)16)2-1-7-13-11/h1-7H
• InChIKey: PVLPMGSHOZNLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-3-nitropyridine
• IUPAC Traditional name: 2-(4-chlorophenoxy)-3-nitropyridine
• Synonyms: 2-(4-Chlorophenoxy)-3-nitropyridine

Database IDs

• CAS Number: 76893-45-3
• MDL Number: MFCD00829020
• PubChem SID: 162038842
• PubChem CID: 2735789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.394347
• LogD (pH = 7.4): 3.394347
• Log P: 3.394347
• Molar Refractivity: 62.5849 cm^3
• Polarizability: 23.56092 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%