3-fluoro-5-iodobenzonitrile

• ChemBase ID: 68918
• Molecular Formular: C7H3FIN
• Molecular Mass: 247.0082932
• Monoisotopic Mass: 246.92942532
• SMILES: C(#N)c1cc(cc(c1)I)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)I
• InChI: InChI=1S/C7H3FIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: FCJNITIJYWQFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-iodobenzonitrile
• IUPAC Traditional name: 3-fluoro-5-iodobenzonitrile
• Synonyms: 3-Fluoro-5-iodobenzonitrile

Database IDs

• CAS Number: 723294-75-5
• MDL Number: MFCD04116468
• PubChem SID: 162034648
• PubChem CID: 2758988

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: 17.196312 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%