2-bromo-4-(trifluoromethoxy)phenol

• ChemBase ID: 95302
• Molecular Formular: C7H4BrF3O2
• Molecular Mass: 257.0046696
• Monoisotopic Mass: 255.93467603
• SMILES: Oc1c(cc(cc1)OC(F)(F)F)Br
• Canonical SMILES: Oc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C7H4BrF3O2/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3,12H
• InChIKey: YHSCBQZMCFSTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2-bromo-4-(trifluoromethoxy)phenol
• Synonyms: 2-Bromo-4-(trifluoromethoxy)phenol

Database IDs

• MDL Number: MFCD07778431
• PubChem SID: 162081952
• PubChem CID: 21584090

CALCULATED PROPERTIES

• Acid pKa: 8.242884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8687656
• LogD (pH = 7.4): 3.811684
• Log P: 3.8695447
• Molar Refractivity: 38.732 cm^3
• Polarizability: 16.22825 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true