2-bromo-1-fluoro-4-nitrobenzene

• ChemBase ID: 10547
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1cc(c(cc1[N+](=O)[O-])Br)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H3BrFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
• InChIKey: FAWMTDSAMOCUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-4-nitrobenzene
• Synonyms: 3-Bromo-4-fluoro-1-nitrobenzene; 3-Bromo-4-fluoronitrobenzene; 2-bromo-1-fluoro-4-nitrobenzene; 3-Bromo-4-fluoronitrobenzene

Database IDs

• CAS Number: 701-45-1
• MDL Number: MFCD00055433
• PubChem SID: 160973854
• PubChem CID: 69699

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: 15.111174 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-58°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.891

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%