2-bromo-4-fluoro-6-nitrophenol

• ChemBase ID: 95014
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: [N+](=O)(c1cc(cc(c1O)Br)F)[O-]
• Canonical SMILES: Fc1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3BrFNO3/c7-4-1-3(8)2-5(6(4)10)9(11)12/h1-2,10H
• InChIKey: DFHGOCSWFGXYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-6-nitrophenol
• IUPAC Traditional name: 2-bromo-4-fluoro-6-nitrophenol
• Synonyms: 2-Bromo-4-fluoro-6-nitrophenol 97%; 2-bromo-4-fluoro-6-nitrophenol

Database IDs

• CAS Number: 320-75-2
• MDL Number: MFCD03094182
• PubChem SID: 162081665
• PubChem CID: 2773384

CALCULATED PROPERTIES

• Acid pKa: 4.8484364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8021439
• LogD (pH = 7.4): 0.645123
• Log P: 2.5211194
• Molar Refractivity: 43.2028 cm^3
• Polarizability: 15.851677 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67°C
• Hydrophobicity(logP): 2.72

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%