2-(4-chlorophenyl)-3-nitropyridine

• ChemBase ID: 41238
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1cnc(c(c1)[N+](=O)[O-])c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7ClN2O2/c12-9-5-3-8(4-6-9)11-10(14(15)16)2-1-7-13-11/h1-7H
• InChIKey: MRPFMKABLOJZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-nitropyridine
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-nitropyridine
• Synonyms: 2-(4-Chlorophenyl)-3-nitropyridine

Database IDs

• MDL Number: MFCD06200957
• PubChem SID: 162046001
• PubChem CID: 2763866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.33266
• LogD (pH = 7.4): 3.3326776
• Log P: 3.3326778
• Molar Refractivity: 60.7948 cm^3
• Polarizability: 24.112005 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%