6-fluoropyridine-3-carbonitrile

• ChemBase ID: 22267
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1(ccc(cn1)C#N)F
• Canonical SMILES: N#Cc1ccc(nc1)F
• InChI: InChI=1S/C6H3FN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
• InChIKey: VRLVOMUVHHHJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 6-fluoropyridine-3-carbonitrile
• Synonyms: 6-fluoropyridine-3-carbonitrile; 5-Cyano-2-fluoropyridine

Database IDs

• CAS Number: 3939-12-6
• MDL Number: MFCD09261087
• PubChem SID: 160985574
• PubChem CID: 15765964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1483022
• LogD (pH = 7.4): 1.1483022
• Log P: 1.1483022
• Molar Refractivity: 30.8538 cm^3
• Polarizability: 10.979311 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.445

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%; 98%