4-fluoro-2,3-dimethylphenol

• ChemBase ID: 100285
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: Oc1c(c(c(cc1)F)C)C
• Canonical SMILES: Oc1ccc(c(c1C)C)F
• InChI: InChI=1S/C8H9FO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,1-2H3
• InChIKey: DHLAUQGFPHIULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dimethylphenol
• IUPAC Traditional name: 4-fluoro-2,3-dimethylphenol
• Synonyms: 2,3-Dimethyl-4-fluorophenol

Database IDs

• MDL Number: MFCD00153130
• PubChem SID: 162087794
• PubChem CID: 26986162

CALCULATED PROPERTIES

• Acid pKa: 9.730295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8391998
• LogD (pH = 7.4): 2.837211
• Log P: 2.8392253
• Molar Refractivity: 38.3377 cm^3
• Polarizability: 14.13325 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic