2-bromo-3,5-bis(trifluoromethyl)phenol

• ChemBase ID: 94754
• Molecular Formular: C8H3BrF6O
• Molecular Mass: 309.0032392
• Monoisotopic Mass: 307.92714604
• SMILES: FC(c1cc(cc(c1Br)O)C(F)(F)F)(F)F
• Canonical SMILES: Oc1cc(cc(c1Br)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3BrF6O/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2,16H
• InChIKey: VVNRKEGWEHWYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-bis(trifluoromethyl)phenol
• IUPAC Traditional name: 2-bromo-3,5-bis(trifluoromethyl)phenol
• Synonyms: 2-Bromo-3,5-bis(trifluoromethyl)phenol 98%

Database IDs

• MDL Number: MFCD07777118
• PubChem SID: 162081408
• PubChem CID: 26596583

CALCULATED PROPERTIES

• Acid pKa: 7.2740636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.18694
• LogD (pH = 7.4): 3.8300066
• Log P: 4.19413
• Molar Refractivity: 47.6091 cm^3
• Polarizability: 17.24576 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant