2-bromo-1-fluoro-3-nitrobenzene

• ChemBase ID: 50852
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(c(ccc1)F)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Br)F
• InChI: InChI=1S/C6H3BrFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H
• InChIKey: ICIVWQQTOYDXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3-nitrobenzene
• Synonyms: 2-Bromo-3-fluoronitrobenzene

Database IDs

• CAS Number: 59255-94-6
• MDL Number: MFCD07782080
• PubChem SID: 162055615
• PubChem CID: 18373474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8246846
• LogD (pH = 7.4): 2.8246846
• Log P: 2.8246846
• Molar Refractivity: 40.2177 cm^3
• Polarizability: 15.11782 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%; 98%