(4-fluoro-2,6-dimethylphenyl)methanol

• ChemBase ID: 98371
• Molecular Formular: C9H11FO
• Molecular Mass: 154.1814432
• Monoisotopic Mass: 154.07939319
• SMILES: OCc1c(cc(cc1C)F)C
• Canonical SMILES: OCc1c(C)cc(cc1C)F
• InChI: InChI=1S/C9H11FO/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4,11H,5H2,1-2H3
• InChIKey: UKQSZVFDOPDBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-2,6-dimethylphenyl)methanol
• IUPAC Traditional name: (4-fluoro-2,6-dimethylphenyl)methanol
• Synonyms: 2,6-Dimethyl-4-fluorobenzyl alcohol

Database IDs

• CAS Number: 773868-67-0
• PubChem SID: 162084809
• PubChem CID: 45090576

CALCULATED PROPERTIES

• Acid pKa: 14.998311
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3754408
• LogD (pH = 7.4): 2.3754408
• Log P: 2.3754408
• Molar Refractivity: 43.1727 cm^3
• Polarizability: 15.974073 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant