3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-ol

• ChemBase ID: 94965
• Molecular Formular: C4H3BrF6O
• Molecular Mass: 260.9604392
• Monoisotopic Mass: 259.92714604
• SMILES: OC(C(F)(F)F)(C(F)(F)F)CBr
• Canonical SMILES: BrCC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C4H3BrF6O/c5-1-2(12,3(6,7)8)4(9,10)11/h12H,1H2
• InChIKey: XMGSMOCOWOKNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-ol
• IUPAC Traditional name: 3-bromo-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-ol
• Synonyms: 2-(Bromomethyl)hexafluoropropan-2-ol; 2-(Bromomethyl)-2-hydroxyhexafluoropropane; 1,1-Bis(trifluoromethyl)-2-bromoethan-1-ol; 2-(Bromomethyl)perfluoropropan-2-ol 97%

Database IDs

• CAS Number: 503169-76-4
• MDL Number: MFCD08460483
• PubChem SID: 162081617
• PubChem CID: 11173021

CALCULATED PROPERTIES

• Acid pKa: 7.574523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.221497
• LogD (pH = 7.4): 2.0029507
• Log P: 2.2251363
• Molar Refractivity: 31.0481 cm^3
• Polarizability: 11.9541855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103°C
• Density: 1.9

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Light Sensitive