1,2,3-tribromo-5-fluorobenzene

• ChemBase ID: 99389
• Molecular Formular: C6H2Br3F
• Molecular Mass: 332.7904832
• Monoisotopic Mass: 329.76906428
• SMILES: Fc1cc(c(c(c1)Br)Br)Br
• Canonical SMILES: Fc1cc(Br)c(c(c1)Br)Br
• InChI: InChI=1S/C6H2Br3F/c7-4-1-3(10)2-5(8)6(4)9/h1-2H
• InChIKey: FMIFEFSTHLAERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-tribromo-5-fluorobenzene
• IUPAC Traditional name: 1,2,3-tribromo-5-fluorobenzene
• Synonyms: 1-Fluoro-3,4,5-tribromobenzene; 5-Fluoro-1,2,3-tribromobenzene 99%

Database IDs

• CAS Number: 576-82-9
• MDL Number: MFCD00061117
• PubChem SID: 162085657
• PubChem CID: 136369

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4222054
• LogD (pH = 7.4): 4.4222054
• Log P: 4.4222054
• Molar Refractivity: 49.1428 cm^3
• Polarizability: 19.371553 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C

Safety Information

• Storage Warning: Irritant