3-bromo-5-(trifluoromethyl)phenol

• ChemBase ID: 71030
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: c1(cc(cc(c1)C(F)(F)F)Br)O
• Canonical SMILES: Oc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
• InChIKey: BWJBVICFLRSNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)phenol
• Synonyms: 3-Bromo-5-(trifluoromethyl)phenol

Database IDs

• CAS Number: 1025718-84-6
• MDL Number: MFCD11041083
• PubChem SID: 162036736
• PubChem CID: 21079740

CALCULATED PROPERTIES

• Acid pKa: 8.43974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3157861
• LogD (pH = 7.4): 3.2786148
• Log P: 3.3162816
• Molar Refractivity: 41.6354 cm^3
• Polarizability: 15.401238 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95.0; 95+%; 97%