3-fluoro-2-nitrophenol

• ChemBase ID: 22454
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: c1cc(c(c(c1)O)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1F
• InChI: InChI=1S/C6H4FNO3/c7-4-2-1-3-5(9)6(4)8(10)11/h1-3,9H
• InChIKey: GAWNBKUTBVLIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrophenol
• IUPAC Traditional name: 3-fluoro-2-nitrophenol
• Synonyms: 3-Fluoro-2-nitrophenol; 2-Fluoro-6-hydroxynitrobenzene

Database IDs

• CAS Number: 385-01-3
• MDL Number: MFCD07368753
• PubChem SID: 160985761
• PubChem CID: 2782777

CALCULATED PROPERTIES

• Acid pKa: 5.8361883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5896271
• LogD (pH = 7.4): 0.30932772
• Log P: 1.7523667
• Molar Refractivity: 34.5758 cm^3
• Polarizability: 12.691463 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%