2,5-dibromo-3,4,6-trifluorophenol

• ChemBase ID: 100825
• Molecular Formular: C6HBr2F3O
• Molecular Mass: 305.8747496
• Monoisotopic Mass: 303.83462331
• SMILES: Oc1c(c(c(c(c1F)Br)F)F)Br
• Canonical SMILES: Brc1c(O)c(F)c(c(c1F)F)Br
• InChI: InChI=1S/C6HBr2F3O/c7-1-3(9)4(10)2(8)6(12)5(1)11/h12H
• InChIKey: VSDBPLLKPZOQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3,4,6-trifluorophenol
• IUPAC Traditional name: 2,5-dibromo-3,4,6-trifluorophenol
• Synonyms: 2,5-Dibromo-3,4,6-trifluorophenol

Database IDs

• CAS Number: 5510-39-4
• MDL Number: MFCD01861999
• PubChem SID: 162087467
• PubChem CID: 2773998

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.291863
• LogD (pH = 7.4): 1.930248
• Log P: 3.6352916
• Molar Refractivity: 43.9337 cm^3
• Polarizability: 16.902117 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.4095855
• H Acceptors: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant