2-bromo-4-fluoro-1-nitrobenzene

• ChemBase ID: 68427
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(cc(cc1)F)Br)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
• InChIKey: VGYVBEJDXIPSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-nitrobenzene
• Synonyms: 2-Bromo-4-fluoro-1-nitrobenzene; 2-Bromo-4-fluoronitrobenzene 98%

Database IDs

• CAS Number: 700-36-7
• MDL Number: MFCD00792441
• PubChem SID: 162034158
• PubChem CID: 2756993

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: 15.111096 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%