2-bromo-6-fluoro-4-nitrophenol

• ChemBase ID: 296977
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: c1c(cc(c(c1F)O)Br)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(cc(c1O)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrFNO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
• InChIKey: YJBBEHQOMCJIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluoro-4-nitrophenol
• IUPAC Traditional name: 2-bromo-6-fluoro-4-nitrophenol
• Synonyms: 2-Bromo-6-fluoro-4-nitrophenol; 2-溴-6-氟-4-硝基苯酚

Database IDs

• CAS Number: 329-49-7
• MDL Number: MFCD09907952
• PubChem SID: 180682508
• PubChem CID: 20112021

CALCULATED PROPERTIES

• Acid pKa: 4.8210487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7808216
• LogD (pH = 7.4): 0.638309
• Log P: 2.5211194
• Molar Refractivity: 42.1986 cm^3
• Polarizability: 15.849106 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 99%