2,3-difluoro-5-nitrophenol

• ChemBase ID: 798944
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: c1(c(c(cc(c1)[N+](=O)[O-])F)F)O
• Canonical SMILES: Oc1cc(cc(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H3F2NO3/c7-4-1-3(9(11)12)2-5(10)6(4)8/h1-2,10H
• InChIKey: QEBOTENBPZWUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-5-nitrophenol
• IUPAC Traditional name: 2,3-difluoro-5-nitrophenol
• Synonyms: 2,3-Difluoro-5-nitrophenol

Database IDs

• CAS Number: 1119455-04-7

CALCULATED PROPERTIES

• Acid pKa: 6.042557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7868881
• LogD (pH = 7.4): 0.6117526
• Log P: 1.8950685
• Molar Refractivity: 34.7922 cm^3
• Polarizability: 12.593321 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%