1-bromo-5-fluoro-4-iodo-2-nitrobenzene

• ChemBase ID: 291514
• Molecular Formular: C6H2BrFINO2
• Molecular Mass: 345.8924532
• Monoisotopic Mass: 344.82976653
• SMILES: O=[N+](c1cc(I)c(F)cc1Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(I)c(cc1Br)F
• InChI: InChI=1S/C6H2BrFINO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
• InChIKey: CCIQHIQHQUTIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-fluoro-4-iodo-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-5-fluoro-4-iodo-2-nitrobenzene
• Synonyms: 1-Bromo-5-fluoro-4-iodo-2-nitrobenzene

Database IDs

• CAS Number: 1187385-70-1
• MDL Number: MFCD12913932
• PubChem SID: 180677045
• PubChem CID: 45480412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.753629
• LogD (pH = 7.4): 3.753629
• Log P: 3.753629
• Molar Refractivity: 53.5802 cm^3
• Polarizability: 20.733238 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%