3-fluoro-4-nitropyridine

• ChemBase ID: 64410
• Molecular Formular: C5H3FN2O2
• Molecular Mass: 142.0879232
• Monoisotopic Mass: 142.01785557
• SMILES: c1cncc(c1[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1ccncc1F
• InChI: InChI=1S/C5H3FN2O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H
• InChIKey: DIFITFKCBAVEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitropyridine
• IUPAC Traditional name: 3-fluoro-4-nitropyridine
• Synonyms: 3-Fluoro-4-nitropyridine

Database IDs

• CAS Number: 13505-01-6
• MDL Number: MFCD04112517
• PubChem SID: 162030149
• PubChem CID: 2762910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8382594
• LogD (pH = 7.4): 0.8382595
• Log P: 0.8382595
• Molar Refractivity: 30.438 cm^3
• Polarizability: 11.197713 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C/5mm
• Flash Point: 93°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%