4-fluoro-5-methyl-2-nitrophenol

• ChemBase ID: 58900
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1([N+](=O)[O-])cc(c(cc1O)C)F
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1O)C
• InChI: InChI=1S/C7H6FNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
• InChIKey: ZFXOAEPSUSYKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-methyl-2-nitrophenol
• IUPAC Traditional name: 4-fluoro-5-methyl-2-nitrophenol
• Synonyms: 4-Fluoro-5-methyl-2-nitrophenol; 2-Fluoro-5-hydroxy-4-nitrotoluene; 5-Fluoro-2-hydroxy-4-methylnitrobenzene

Database IDs

• MDL Number: MFCD19381761
• PubChem SID: 162063663
• PubChem CID: 15254697

CALCULATED PROPERTIES

• Acid pKa: 6.2558904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.196283
• LogD (pH = 7.4): 1.143433
• Log P: 2.265788
• Molar Refractivity: 40.6212 cm^3
• Polarizability: 14.421404 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%