4-fluoro-2-methyl-6-nitrophenol

• ChemBase ID: 294871
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: Oc1c([N+](=O)[O-])cc(F)cc1C
• Canonical SMILES: Fc1cc(C)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6FNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3
• InChIKey: YSSPDRCAPPNOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methyl-6-nitrophenol
• IUPAC Traditional name: 4-fluoro-2-methyl-6-nitrophenol
• Synonyms: 4-Fluoro-2-methyl-6-nitrophenol

Database IDs

• PubChem SID: 180680402
• PubChem CID: 58615941

CALCULATED PROPERTIES

• Acid pKa: 6.800831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2447703
• LogD (pH = 7.4): 1.5832797
• Log P: 2.265788
• Molar Refractivity: 39.617 cm^3
• Polarizability: 14.421094 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%