4-fluoro-2-iodobenzonitrile

• ChemBase ID: 98405
• Molecular Formular: C7H3FIN
• Molecular Mass: 247.0082932
• Monoisotopic Mass: 246.92942532
• SMILES: N#Cc1c(cc(cc1)F)I
• Canonical SMILES: N#Cc1ccc(cc1I)F
• InChI: InChI=1S/C7H3FIN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
• InChIKey: RGCHISPSDYWBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-iodobenzonitrile
• IUPAC Traditional name: 4-fluoro-2-iodobenzonitrile
• Synonyms: 4-Fluoro-2-iodobenzonitrile; 2-Cyano-5-fluoroiodobenzene; 4-Fluoro-2-iodobenzonitrile 97%

Database IDs

• CAS Number: 1031929-20-0
• MDL Number: MFCD09998181
• PubChem SID: 162084840
• PubChem CID: 26985934

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: 17.20126 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%