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

• ChemBase ID: 68574
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1(c(c(cc(c1)Br)F)[N+](=O)[O-])F
• Canonical SMILES: Fc1cc(Br)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
• InChIKey: ABAGKHWCTWMUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-difluoro-2-nitrobenzene
• IUPAC Traditional name: 5-bromo-1,3-difluoro-2-nitrobenzene
• Synonyms: 5-Bromo-1,3-difluoro-2-nitrobenzene; 1-Bromo-3,5-difluoro-4-nitrobenzene; 5-Bromo-1,3-difluoro-2-nitrobenzene; 4-Bromo-2,6-difluoronitrobenzene; 3,5-Difluoro-4-nitrobromobenzene

Database IDs

• CAS Number: 147808-42-2
• MDL Number: MFCD12025434
• PubChem SID: 162034305
• PubChem CID: 21335487

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: 40.4341 cm^3
• Polarizability: 15.070431 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%