3-fluoropyridine-4-carbonitrile

• ChemBase ID: 67279
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1c(c(ccn1)C#N)F
• Canonical SMILES: N#Cc1ccncc1F
• InChI: InChI=1S/C6H3FN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
• InChIKey: RFQHDTRSEWCXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-4-carbonitrile
• IUPAC Traditional name: 3-fluoropyridine-4-carbonitrile
• Synonyms: 3-fluoropyridine-4-carbonitrile; 3-Fluoro-4-cyanopyridine; 3-fluoroisonicotinonitrile

Database IDs

• CAS Number: 113770-88-0
• MDL Number: MFCD04112524
• PubChem SID: 162033015
• PubChem CID: 22156440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7543714
• LogD (pH = 7.4): 0.7543715
• Log P: 0.7543715
• Molar Refractivity: 29.8391 cm^3
• Polarizability: 10.979742 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
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%