3,5-difluoro-2-nitrophenol

• ChemBase ID: 100843
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: Oc1c(c(cc(c1)F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(O)c(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(9(11)12)5(10)2-3/h1-2,10H
• InChIKey: LIQHPNDCQUCZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-nitrophenol
• IUPAC Traditional name: 3,5-difluoro-2-nitrophenol
• Synonyms: 3,5-Difluoro-2-nitrophenol 99%

Database IDs

• MDL Number: MFCD08458165
• PubChem SID: 162087428
• PubChem CID: 11819535

CALCULATED PROPERTIES

• Acid pKa: 4.65861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0277799
• LogD (pH = 7.4): 0.009251075
• Log P: 1.8950685
• Molar Refractivity: 35.7964 cm^3
• Polarizability: 12.597898 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46.1-46.5°C

Safety Information

• Storage Warning: Irritant