2-bromo-3,4,5-trifluoro-1-nitrobenzene

• ChemBase ID: 180052
• Molecular Formular: C6HBrF3NO2
• Molecular Mass: 255.9768496
• Monoisotopic Mass: 254.91427494
• SMILES: c1(c(c(c(c(c1)F)F)F)Br)[N+](=O)[O-]
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1F)F)Br
• InChI: InChI=1S/C6HBrF3NO2/c7-4-3(11(12)13)1-2(8)5(9)6(4)10/h1H
• InChIKey: RISQAVRTASTTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,5-trifluoro-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-3,4,5-trifluoro-1-nitrobenzene
• Synonyms: 2-Bromo-3,4,5-Trifluoronitrobenzene; 2-Bromo-3,4,5-trifluoro-1-nitrobenzene

Database IDs

• CAS Number: 1020718-01-7
• MDL Number: MFCD09955450
• PubChem SID: 164235962
• PubChem CID: 29919250

CALCULATED PROPERTIES

• Acid pKa: 18.733862
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1100883
• LogD (pH = 7.4): 3.1100883
• Log P: 3.1100883
• Molar Refractivity: 40.6505 cm^3
• Polarizability: 15.078333 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%