3,5-difluoro-4-iodophenol

• ChemBase ID: 296966
• Molecular Formular: C6H3F2IO
• Molecular Mass: 255.9886964
• Monoisotopic Mass: 255.91966916
• SMILES: c1c(cc(c(c1F)I)F)O
• Canonical SMILES: Oc1cc(F)c(c(c1)F)I
• InChI: InChI=1S/C6H3F2IO/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
• InChIKey: KLSDPJZCUXBUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-iodophenol
• IUPAC Traditional name: 3,5-difluoro-4-iodophenol
• Synonyms: 3,5-Difluoro-4-iodophenol; 3,5-二氟-4-碘苯酚

Database IDs

• CAS Number: 1000574-74-2
• MDL Number: MFCD09955025
• PubChem SID: 180682497
• PubChem CID: 26599212

CALCULATED PROPERTIES

• Acid pKa: 7.185838
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8752325
• LogD (pH = 7.4): 2.467999
• Log P: 2.884029
• Molar Refractivity: 41.8342 cm^3
• Polarizability: 16.018986 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-112°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%