(4-tert-butylphenyl)(3-fluorophenyl)methanol

• ChemBase ID: 94869
• Molecular Formular: C17H19FO
• Molecular Mass: 258.3305632
• Monoisotopic Mass: 258.14199345
• SMILES: OC(c1cc(ccc1)F)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)C(c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C17H19FO/c1-17(2,3)14-9-7-12(8-10-14)16(19)13-5-4-6-15(18)11-13/h4-11,16,19H,1-3H3
• InChIKey: OBDGMXGLYZEIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)(3-fluorophenyl)methanol
• IUPAC Traditional name: (4-tert-butylphenyl)(3-fluorophenyl)methanol
• Synonyms: 4-tert-Butyl-3'-fluorobenzhydrol 97%

Database IDs

• MDL Number: MFCD06201315
• PubChem SID: 162081523
• PubChem CID: 2757287

CALCULATED PROPERTIES

• Acid pKa: 13.649532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6778946
• LogD (pH = 7.4): 4.677894
• Log P: 4.6778946
• Molar Refractivity: 76.039 cm^3
• Polarizability: 29.310614 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant