1-(3,4-difluorophenyl)-2-methylpropan-1-ol

• ChemBase ID: 245988
• Molecular Formular: C10H12F2O
• Molecular Mass: 186.1984864
• Monoisotopic Mass: 186.08562144
• SMILES: c1(cc(c(cc1)F)F)C(C(C)C)O
• Canonical SMILES: CC(C(c1ccc(c(c1)F)F)O)C
• InChI: InChI=1S/C10H12F2O/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,10,13H,1-2H3
• InChIKey: KNYXACFXBRIOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2-methylpropan-1-ol
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-2-methylpropan-1-ol
• Synonyms: 1-(3,4-difluorophenyl)-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD12153595
• PubChem SID: 164301898
• PubChem CID: 60797360

CALCULATED PROPERTIES

• Acid pKa: 14.100435
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.79537
• LogD (pH = 7.4): 2.79537
• Log P: 2.79537
• Molar Refractivity: 46.7211 cm^3
• Polarizability: 17.687727 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%