2,6-difluoro-4-nitrophenol

• ChemBase ID: 66970
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: c1(c(cc(cc1F)[N+](=O)[O-])F)O
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C6H3F2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
• InChIKey: KVVXRISUSPIMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-nitrophenol
• IUPAC Traditional name: 2,6-difluoro-4-nitrophenol
• Synonyms: 3,5-Difluoro-4-hydroxynitrobenzene; 2,6-Difluoro-4-nitrophenol 98%; 2,6-Difluoro-4-nitrophenol

Database IDs

• CAS Number: 658-07-1
• MDL Number: MFCD07366521
• PubChem SID: 162032706
• PubChem CID: 600210

CALCULATED PROPERTIES

• Acid pKa: 5.3074026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4947971
• LogD (pH = 7.4): 0.18118896
• Log P: 1.8950685
• Molar Refractivity: 34.7922 cm^3
• Polarizability: 12.5953665 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99.7-100.7°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%