1-azido-4-bromo-2-fluorobenzene

• ChemBase ID: 286646
• Molecular Formular: C6H3BrFN3
• Molecular Mass: 216.0105232
• Monoisotopic Mass: 214.94943733
• SMILES: [N+](=[N-])=Nc1c(cc(cc1)Br)F
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1F)Br
• InChI: InChI=1S/C6H3BrFN3/c7-4-1-2-6(10-11-9)5(8)3-4/h1-3H
• InChIKey: CSLYPZKUXSQVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-bromo-2-fluorobenzene
• IUPAC Traditional name: 1-azido-4-bromo-2-fluorobenzene
• Synonyms: 1-azido-4-bromo-2-fluorobenzene

Database IDs

• MDL Number: MFCD11650543
• PubChem SID: 180672177
• PubChem CID: 43363463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1910243
• LogD (pH = 7.4): 3.1910243
• Log P: 3.30507
• Molar Refractivity: 44.1848 cm^3
• Polarizability: 15.364419 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.893

Product Information

• Purity: 95%