4,5-difluoro-2-nitrophenol

• ChemBase ID: 95020
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: [N+](=O)(c1cc(c(cc1O)F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1O)F
• InChI: InChI=1S/C6H3F2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
• InChIKey: KZODZOGGCQZLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-nitrophenol
• IUPAC Traditional name: 4,5-difluoro-2-nitrophenol
• Synonyms: 4,5-Difluoro-2-hydroxynitrobenzene; 4,5-Difluoro-2-nitrophenol 97%; 4,5-DIFLUORO-2-NITROPHENOL

Database IDs

• CAS Number: 55346-97-9
• MDL Number: MFCD03094187
• PubChem SID: 162081671
• PubChem CID: 2774182

CALCULATED PROPERTIES

• Acid pKa: 5.4549165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5756396
• LogD (pH = 7.4): 0.21678391
• Log P: 1.8950685
• Molar Refractivity: 34.7922 cm^3
• Polarizability: 12.595271 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%