4-fluoro-3,5-diiodobenzonitrile

• ChemBase ID: 297162
• Molecular Formular: C7H2FI2N
• Molecular Mass: 372.9048232
• Monoisotopic Mass: 372.82607329
• SMILES: c1c(cc(c(c1I)F)I)C#N
• Canonical SMILES: N#Cc1cc(I)c(c(c1)I)F
• InChI: InChI=1S/C7H2FI2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H
• InChIKey: RINOSOPSOGJEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-diiodobenzonitrile
• IUPAC Traditional name: 4-fluoro-3,5-diiodobenzonitrile
• Synonyms: 3,5-Diiodo-4-fluorobenzonitrile; 4-Fluoro-3,5-diiodobenzonitrile

Database IDs

• CAS Number: 1356113-61-5
• MDL Number: MFCD20486162
• PubChem SID: 180682693
• PubChem CID: 73995154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.829933
• LogD (pH = 7.4): 3.829933
• Log P: 3.829933
• Molar Refractivity: 58.721 cm^3
• Polarizability: 22.785769 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H315-H335-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%