2,4-difluoro-6-nitrophenol

• ChemBase ID: 95019
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: [N+](=O)(c1cc(cc(c1O)F)F)[O-]
• Canonical SMILES: Fc1cc(F)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
• InChIKey: MZVKNFPDQWHQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-6-nitrophenol
• IUPAC Traditional name: 2,4-difluoro-6-nitrophenol
• Synonyms: 3,5-Difluoro-2-hydroxynitrobenzene; 2,4-Difluoro-6-nitrophenol 97%; 2,5-DIFLUORONITROBENZENE

Database IDs

• CAS Number: 364-31-8
• MDL Number: MFCD03094186
• PubChem SID: 162081670
• PubChem CID: 223083

CALCULATED PROPERTIES

• Acid pKa: 5.3160477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4999424
• LogD (pH = 7.4): 0.18640798
• Log P: 1.8950685
• Molar Refractivity: 35.7964 cm^3
• Polarizability: 12.598 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-50°C
• Flash Point: 81°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

DETAILS

MP Biomedicals - 05204015

MP Biomedicals Rare Chemical collection