4-fluoro-3-nitrophenol

• ChemBase ID: 67343
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: c1(cc(c(cc1)F)[N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H4FNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
• InChIKey: JSRMPTJZAJUPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrophenol
• IUPAC Traditional name: 4-fluoro-3-nitrophenol
• Synonyms: 4-Fluoro-3-nitrophenol; 2-Fluoro-5-hydroxynitrobenzene; 4-Fluoro-3-nitrophenol 98%

Database IDs

• CAS Number: 2105-96-6
• MDL Number: MFCD04038714
• PubChem SID: 162033078
• PubChem CID: 16751861

CALCULATED PROPERTIES

• Acid pKa: 7.7484026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499403
• LogD (pH = 7.4): 1.5929241
• Log P: 1.7523667
• Molar Refractivity: 34.5758 cm^3
• Polarizability: 12.68891 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%