2-bromo-4-chloro-5-(trifluoromethyl)phenol

• ChemBase ID: 50776
• Molecular Formular: C7H3BrClF3O
• Molecular Mass: 275.4503296
• Monoisotopic Mass: 273.90078906
• SMILES: c1(C(F)(F)F)c(cc(c(c1)O)Br)Cl
• Canonical SMILES: Clc1cc(Br)c(cc1C(F)(F)F)O
• InChI: InChI=1S/C7H3BrClF3O/c8-4-2-5(9)3(1-6(4)13)7(10,11)12/h1-2,13H
• InChIKey: PLBFOFZIFTVEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-bromo-4-chloro-5-(trifluoromethyl)phenol
• Synonyms: 2-Bromo-4-chloro-5-(trifluoromethyl)benzenol

Database IDs

• MDL Number: MFCD14560534
• PubChem SID: 162055539
• PubChem CID: 50853291

CALCULATED PROPERTIES

• Acid pKa: 7.2723446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9131055
• LogD (pH = 7.4): 3.555029
• Log P: 3.9203262
• Molar Refractivity: 46.4402 cm^3
• Polarizability: 17.43544 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 177 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%