4-fluoro-3-iodobenzonitrile

• ChemBase ID: 100529
• Molecular Formular: C7H3FIN
• Molecular Mass: 247.0082932
• Monoisotopic Mass: 246.92942532
• SMILES: N#Cc1cc(c(cc1)F)I
• Canonical SMILES: N#Cc1ccc(c(c1)I)F
• InChI: InChI=1S/C7H3FIN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChIKey: SXQVRZMBNRJTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458123
• PubChem SID: 162086553
• PubChem CID: 9992155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9009883
• LogD (pH = 7.4): 2.9009883
• Log P: 2.9009883
• Molar Refractivity: 45.3585 cm^3
• Polarizability: 17.205877 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold