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

• ChemBase ID: 244040
• Molecular Formular: C8H5FIN
• Molecular Mass: 261.0348732
• Monoisotopic Mass: 260.94507539
• SMILES: N#CCc1c(c(F)ccc1)I
• Canonical SMILES: Fc1cccc(c1I)CC#N
• InChI: InChI=1S/C8H5FIN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
• InChIKey: GWKBSXPUMKJOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18397002
• PubChem SID: 164299950
• PubChem CID: 71757397

CALCULATED PROPERTIES

• Acid pKa: 12.694837
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7405894
• LogD (pH = 7.4): 2.7405872
• Log P: 2.7405894
• Molar Refractivity: 49.9238 cm^3
• Polarizability: 18.860697 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%