2-fluoro-4-iodobenzonitrile

• ChemBase ID: 22261
• Molecular Formular: C7H3FIN
• Molecular Mass: 247.0082932
• Monoisotopic Mass: 246.92942532
• SMILES: C(#N)c1c(cc(cc1)I)F
• Canonical SMILES: N#Cc1ccc(cc1F)I
• InChI: InChI=1S/C7H3FIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
• InChIKey: WHQVXHBSTRFRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-iodobenzonitrile
• IUPAC Traditional name: 2-fluoro-4-iodobenzonitrile
• Synonyms: 2-Fluoro-4-iodobenzonitrile; 2-Fluoro-4-iodobenzonitrile 98%

Database IDs

• CAS Number: 137553-42-5; 137553-42-52
• MDL Number: MFCD03094172
• PubChem SID: 160985568
• PubChem CID: 2774518

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: 17.197163 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103.7-104.6°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL, TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%; 98%