2-bromo-4-(trifluoromethyl)phenol

• ChemBase ID: 68948
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: c1(c(cc(cc1)C(F)(F)F)Br)O
• Canonical SMILES: Oc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H
• InChIKey: DTEDKIRYMYDIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)phenol
• Synonyms: 2-Bromo-4-(trifluoromethyl)phenol; 2-Bromo-4-(trifluoromethyl)phenol; 3-Bromo-4-hydroxybenzotrifluoride

Database IDs

• CAS Number: 81107-97-3
• MDL Number: MFCD06657954
• PubChem SID: 162034678
• PubChem CID: 2761168

CALCULATED PROPERTIES

• Acid pKa: 8.003501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3149307
• LogD (pH = 7.4): 3.2203958
• Log P: 3.3162816
• Molar Refractivity: 41.6354 cm^3
• Polarizability: 15.407191 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%