2-(4-fluorophenyl)propan-2-ol

• ChemBase ID: 9660
• Molecular Formular: C9H11FO
• Molecular Mass: 154.1814432
• Monoisotopic Mass: 154.07939319
• SMILES: c1cc(ccc1C(C)(O)C)F
• Canonical SMILES: CC(c1ccc(cc1)F)(O)C
• InChI: InChI=1S/C9H11FO/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3
• InChIKey: QURXIISLVHJNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)propan-2-ol
• IUPAC Traditional name: 2-(4-fluorophenyl)propan-2-ol
• Synonyms: 2-(4-Fluorophenyl)-2-propanol; 2-(4-Fluorophenyl)propan-2-ol; alpha,alpha-Dimethyl-4-fluorobenzyl alcohol 97%

Database IDs

• CAS Number: 402-41-5
• MDL Number: MFCD00059919
• PubChem SID: 160972967
• PubChem CID: 637733

CALCULATED PROPERTIES

• Acid pKa: 14.565441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0457497
• LogD (pH = 7.4): 2.0457497
• Log P: 2.0457497
• Molar Refractivity: 42.1473 cm^3
• Polarizability: 16.122631 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable
• TSCA Listed: false

Product Information

• Purity: 97%