2-bromo-5-(trifluoromethyl)phenol

• ChemBase ID: 54883
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: C(c1cc(c(cc1)Br)O)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
• InChIKey: INHVNZLKNPJCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)phenol
• Synonyms: 2-Bromo-5-trifluoromethylphenol; 2-Bromo-5-(trifluoromethyl)phenol

Database IDs

• CAS Number: 402-05-1
• MDL Number: MFCD09261190
• PubChem SID: 162059646
• PubChem CID: 21914470

CALCULATED PROPERTIES

• Acid pKa: 7.7194138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3136878
• LogD (pH = 7.4): 3.147714
• Log P: 3.3162816
• Molar Refractivity: 41.6354 cm^3
• Polarizability: 15.407238 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219°C
• Density: 1.752

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%