[5-(2-chlorophenyl)furan-2-yl]methanol

• ChemBase ID: 43163
• Molecular Formular: C11H9ClO2
• Molecular Mass: 208.64096
• Monoisotopic Mass: 208.02910721
• SMILES: c1(oc(cc1)CO)c1c(Cl)cccc1
• Canonical SMILES: OCc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C11H9ClO2/c12-10-4-2-1-3-9(10)11-6-5-8(7-13)14-11/h1-6,13H,7H2
• InChIKey: MLOIDTAKKFVGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-chlorophenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(2-chlorophenyl)furan-2-yl]methanol
• Synonyms: [5-(2-Chlorophenyl)-2-furyl]methanol; 2-(2-Chlorophenyl)-5-(hydroxymethyl)furan; [5-(2-Chlorophenyl)-2-furyl]methanol

Database IDs

• CAS Number: 40313-66-4
• MDL Number: MFCD02628435
• PubChem SID: 162047926
• PubChem CID: 4796268

CALCULATED PROPERTIES

• Acid pKa: 13.755862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.437414
• LogD (pH = 7.4): 2.4374137
• Log P: 2.437414
• Molar Refractivity: 55.0833 cm^3
• Polarizability: 22.474129 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%