2-fluoro-5-nitrophenol

• ChemBase ID: 43289
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: c1(cc(ccc1F)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)F
• InChI: InChI=1S/C6H4FNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
• InChIKey: WFRLFZAMCVAQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-nitrophenol
• IUPAC Traditional name: 2-fluoro-5-nitrophenol
• Synonyms: 2-fluoro-5-nitrobenzenol; 2-Fluoro-5-nitrophenol; 4-Fluoro-3-hydroxynitrobenzene

Database IDs

• CAS Number: 22510-08-3
• MDL Number: MFCD09054718
• PubChem SID: 162048052
• PubChem CID: 23498100

CALCULATED PROPERTIES

• Acid pKa: 6.8783593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.734738
• LogD (pH = 7.4): 1.1301292
• Log P: 1.7523667
• Molar Refractivity: 34.5758 cm^3
• Polarizability: 12.688011 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%