4-bromo-3-(trifluoromethyl)phenol

• ChemBase ID: 95192
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: FC(c1c(ccc(c1)O)Br)(F)F
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C7H4BrF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
• InChIKey: VOWPIDJSINRFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)phenol
• Synonyms: 3-Trifluoromethyl-4-Bromophenol; 4-Bromo-3-(trifluoromethyl)phenol; 2-Bromo-5-hydroxybenzotrifluoride 99%; 2-Bromo-5-hydroxybenzotrifluoride

Database IDs

• CAS Number: 320-49-0
• MDL Number: MFCD03095342
• PubChem SID: 162081842
• PubChem CID: 22277307

CALCULATED PROPERTIES

• Acid pKa: 8.648968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3159754
• LogD (pH = 7.4): 3.2926216
• Log P: 3.3162816
• Molar Refractivity: 41.6354 cm^3
• Polarizability: 15.402257 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%