3-chloro-4-nitropyridine

• ChemBase ID: 68348
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1c(c(ccn1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccncc1Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H
• InChIKey: CWLVEHGKYCYAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13194-60-0
• MDL Number: MFCD00490146
• PubChem SID: 162034079
• PubChem CID: 2762909

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: 13.368929 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%