2-(3-fluoro-4-iodophenyl)acetonitrile

• ChemBase ID: 291692
• Molecular Formular: C8H5FIN
• Molecular Mass: 261.0348732
• Monoisotopic Mass: 260.94507539
• SMILES: N#CCc1ccc(I)c(F)c1
• Canonical SMILES: N#CCc1ccc(c(c1)F)I
• InChI: InChI=1S/C8H5FIN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
• InChIKey: GZQKVLNMJUKYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-iodophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluoro-4-iodophenyl)acetonitrile
• Synonyms: 2-(3-Fluoro-4-iodophenyl)acetonitrile

Database IDs

• CAS Number: 92676-16-9
• MDL Number: MFCD18397003
• PubChem SID: 180677223
• PubChem CID: 57355931

CALCULATED PROPERTIES

• Acid pKa: 13.302002
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7405894
• LogD (pH = 7.4): 2.740589
• Log P: 2.7405894
• Molar Refractivity: 49.9238 cm^3
• Polarizability: 18.859514 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%