2,4-difluoro-5-nitrophenol

• ChemBase ID: 40538
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: c1(c(cc(c(c1)O)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1F)F
• InChI: InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
• InChIKey: SMRYCTJAGPDVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-nitrophenol
• IUPAC Traditional name: 2,4-difluoro-5-nitrophenol
• Synonyms: 2,4-Difluoro-5-hydroxynitrobenzene; 2,4-Difluoro-5-nitrophenol; 2,4-Difluoro-5-nitrobenzenol; 2,4-Difluoro-5-nitrophenol; 2,4-二氟-5-硝基苯酚

Database IDs

• CAS Number: 113512-57-5
• MDL Number: MFCD08443942
• PubChem SID: 162045301
• PubChem CID: 10921024

CALCULATED PROPERTIES

• Acid pKa: 6.755756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8718375
• LogD (pH = 7.4): 1.1795212
• Log P: 1.8950685
• Molar Refractivity: 34.7922 cm^3
• Polarizability: 12.595707 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-120°C; 122 °C; 122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95+%; 98%