2-(4-chlorophenyl)-5-nitropyridine

• ChemBase ID: 41237
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(cnc(cc1)c1ccc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7ClN2O2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(15)16/h1-7H
• InChIKey: UFWYVSXOMGLUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-5-nitropyridine
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-nitropyridine
• Synonyms: 2-(4-Chlorophenyl)-5-nitropyridine

Database IDs

• CAS Number: 874492-01-0
• MDL Number: MFCD06200956
• PubChem SID: 162046000
• PubChem CID: 2763865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3326743
• LogD (pH = 7.4): 3.3326778
• Log P: 3.3326778
• Molar Refractivity: 60.7948 cm^3
• Polarizability: 24.10442 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158°C

Safety Information

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

Product Information

• Purity: > 95%; >95%