1-bromo-3-fluoro-2-nitrobenzene

• ChemBase ID: 50853
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(cccc1F)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1Br
• InChI: InChI=1S/C6H3BrFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: VFPAOFBPEYCAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-2-nitrobenzene
• Synonyms: 1-Bromo-3-fluoro-2-nitrobenzene; 1-Bromo-3-fluoro-2-nitrobenzene; 2-Bromo-6-fluoronitrobenzene 97%; 2-Bromo-6-fluoronitrobenzene

Database IDs

• CAS Number: 886762-70-5
• MDL Number: MFCD07368788
• PubChem SID: 162055616
• PubChem CID: 2783152

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: 15.112403 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C
• Flash Point: 87°C

Safety Information

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

Product Information

• Purity: 98%