3-bromo-4-(trifluoromethoxy)phenol

• ChemBase ID: 94975
• Molecular Formular: C7H4BrF3O2
• Molecular Mass: 257.0046696
• Monoisotopic Mass: 255.93467603
• SMILES: Oc1cc(c(cc1)OC(F)(F)F)Br
• Canonical SMILES: Oc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C7H4BrF3O2/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3,12H
• InChIKey: GVPNWQKCKBFPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)phenol
• Synonyms: 5-Hydroxy-2-(trifluoromethoxy)bromobenzene; 3-Bromo-4-(trifluoromethoxy)phenol; 3-Bromo-4-trifluoromethoxyphenol

Database IDs

• CAS Number: 886496-88-4
• MDL Number: MFCD05864310
• PubChem SID: 162081627
• PubChem CID: 2757194

CALCULATED PROPERTIES

• Acid pKa: 8.999776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8694081
• LogD (pH = 7.4): 3.8588305
• Log P: 3.8695447
• Molar Refractivity: 38.732 cm^3
• Polarizability: 16.22827 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic