4-chloro-3-nitropyridine hydrochloride

• ChemBase ID: 796445
• Molecular Formular: C5H4Cl2N2O2
• Molecular Mass: 195.00346
• Monoisotopic Mass: 193.96498274
• SMILES: Cl.n1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1Cl.Cl
• InChI: InChI=1S/C5H3ClN2O2.ClH/c6-4-1-2-7-3-5(4)8(9)10;/h1-3H;1H
• InChIKey: YTPDMOPPRVGKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitropyridine hydrochloride
• IUPAC Traditional name: 4-chloro-3-nitropyridine hydrochloride
• Synonyms: 4-Chloro-3-nitropyridine hydrochloride

Database IDs

• CAS Number: 54079-68-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2996018
• LogD (pH = 7.4): 1.2996023
• Log P: 1.2996023
• Molar Refractivity: 35.0264 cm^3
• Polarizability: 13.357718 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%