(4-fluoro-3-iodophenyl)methanol

• ChemBase ID: 113021
• Molecular Formular: C7H6FIO
• Molecular Mass: 252.0248132
• Monoisotopic Mass: 251.94474103
• SMILES: c1(c(ccc(c1)CO)F)I
• Canonical SMILES: OCc1ccc(c(c1)I)F
• InChI: InChI=1S/C7H6FIO/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
• InChIKey: KUENOVPEGWQHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-iodophenyl)methanol
• IUPAC Traditional name: (4-fluoro-3-iodophenyl)methanol
• Synonyms: (4-fluoro-3-iodophenyl)methanol

Database IDs

• CAS Number: 227609-87-2
• PubChem SID: 162098362
• PubChem CID: 23497488

CALCULATED PROPERTIES

• Acid pKa: 14.878168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2775424
• LogD (pH = 7.4): 2.2775424
• Log P: 2.2775424
• Molar Refractivity: 46.4528 cm^3
• Polarizability: 17.842941 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45 °C

Product Information

• Purity: >95%