2-bromo-3-fluoro-6-nitrophenol

• ChemBase ID: 97733
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: Oc1c(c(ccc1[N+](=O)[O-])F)Br
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1O)Br)F
• InChI: InChI=1S/C6H3BrFNO3/c7-5-3(8)1-2-4(6(5)10)9(11)12/h1-2,10H
• InChIKey: AVUSAMCYDUMVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoro-6-nitrophenol
• IUPAC Traditional name: 2-bromo-3-fluoro-6-nitrophenol
• Synonyms: 3-Bromo-4-fluoro-2-hydroxynitrobenzene; 2-Bromo-1-fluoro-3-hydroxy-4-nitrobenzene; 2-Bromo-3-fluoro-6-nitrophenol

Database IDs

• CAS Number: 103979-08-4
• MDL Number: MFCD18071060
• PubChem SID: 162084296
• PubChem CID: 13732854

CALCULATED PROPERTIES

• Acid pKa: 4.153069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2561145
• LogD (pH = 7.4): 0.6125202
• Log P: 2.5211194
• Molar Refractivity: 43.2028 cm^3
• Polarizability: 15.857232 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-66°C

Safety Information

• Storage Warning: Toxic