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

• ChemBase ID: 120686
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: c1(oc(cc1)CO)c1cc(c(cc1)C)Cl
• Canonical SMILES: OCc1ccc(o1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H11ClO2/c1-8-2-3-9(6-11(8)13)12-5-4-10(7-14)15-12/h2-6,14H,7H2,1H3
• InChIKey: VFGLIRCZYOZPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-chloro-4-methylphenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(3-chloro-4-methylphenyl)furan-2-yl]methanol
• Synonyms: (5-(3-chloro-4-methylphenyl)furan-2-yl)methanol

Database IDs

• PubChem SID: 162215039
• PubChem CID: 936541

CALCULATED PROPERTIES

• Acid pKa: 13.774324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9508352
• LogD (pH = 7.4): 2.950835
• Log P: 2.9508352
• Molar Refractivity: 60.1245 cm^3
• Polarizability: 24.22319 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true