2-bromo-1,3-difluoro-5-nitrobenzene

• ChemBase ID: 65470
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1(cc(c(c(c1)F)Br)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C6H2BrF2NO2/c7-6-4(8)1-3(10(11)12)2-5(6)9/h1-2H
• InChIKey: HSGXHVJMWNQYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-difluoro-5-nitrobenzene
• IUPAC Traditional name: 2-bromo-1,3-difluoro-5-nitrobenzene
• Synonyms: 4-Bromo-3,5-difluoronitrobenzene; 2-Bromo-1,3-difluoro-5-nitrobenzene; 4-Bromo-3,5-difluoronitrobenzene 97+%

Database IDs

• CAS Number: 363-47-3; 886762-62-5
• MDL Number: MFCD04974121
• PubChem SID: 162031209
• PubChem CID: 2783140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9673865
• LogD (pH = 7.4): 2.9673865
• Log P: 2.9673865
• Molar Refractivity: 41.4383 cm^3
• Polarizability: 15.080836 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

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

Product Information

• Purity: 98%