[5-(3-chloro-4-fluorophenyl)furan-2-yl]methanol

• ChemBase ID: 57980
• Molecular Formular: C11H8ClFO2
• Molecular Mass: 226.6314232
• Monoisotopic Mass: 226.0196854
• SMILES: c1(oc(cc1)CO)c1cc(c(cc1)F)Cl
• Canonical SMILES: OCc1ccc(o1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H8ClFO2/c12-9-5-7(1-3-10(9)13)11-4-2-8(6-14)15-11/h1-5,14H,6H2
• InChIKey: DGTKDTLMWPVQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-chloro-4-fluorophenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(3-chloro-4-fluorophenyl)furan-2-yl]methanol
• Synonyms: [5-(3-Chloro-4-fluorophenyl)-2-furyl]methanol; (5-(3-chloro-4-fluorophenyl)furan-2-yl)methanol

Database IDs

• MDL Number: MFCD05843218
• PubChem SID: 162062743
• PubChem CID: 2984141

CALCULATED PROPERTIES

• Acid pKa: 13.7736845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5801158
• LogD (pH = 7.4): 2.5801156
• Log P: 2.5801158
• Molar Refractivity: 55.2997 cm^3
• Polarizability: 22.172121 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false