1-(4-fluorophenyl)-2-methylpropan-2-ol

• ChemBase ID: 98423
• Molecular Formular: C10H13FO
• Molecular Mass: 168.2080232
• Monoisotopic Mass: 168.09504326
• SMILES: OC(Cc1ccc(cc1)F)(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)F)(O)C
• InChI: InChI=1S/C10H13FO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3
• InChIKey: DWRIANGNJXQAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-methylpropan-2-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-methylpropan-2-ol
• Synonyms: 1,1-Dimethyl-2-(4-fluorophenyl)ethan-1-ol; 1-(4-Fluorophenyl)-2-methylpropan-2-ol

Database IDs

• CAS Number: 2928-17-8
• PubChem SID: 162084855
• PubChem CID: 520425

CALCULATED PROPERTIES

• Acid pKa: 15.288106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.334411
• LogD (pH = 7.4): 2.334411
• Log P: 2.334411
• Molar Refractivity: 46.9023 cm^3
• Polarizability: 17.888119 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful