2-fluoro-6-methylphenol

• ChemBase ID: 98606
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: Oc1c(cccc1C)F
• Canonical SMILES: Oc1c(C)cccc1F
• InChI: InChI=1S/C7H7FO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
• InChIKey: FPPAKOISAFCWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylphenol
• IUPAC Traditional name: 2-fluoro-6-methylphenol
• Synonyms: 3-Fluoro-2-hydroxytoluene; 2-Fluoro-6-methylphenol

Database IDs

• CAS Number: 443-90-3
• MDL Number: MFCD12026463
• PubChem SID: 162085002
• PubChem CID: 12634795

CALCULATED PROPERTIES

• Acid pKa: 8.844299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3256087
• LogD (pH = 7.4): 2.310574
• Log P: 2.3258038
• Molar Refractivity: 33.2965 cm^3
• Polarizability: 12.375565 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant