2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 94603
• Molecular Formular: C10H7BrF6O
• Molecular Mass: 337.0563992
• Monoisotopic Mass: 335.95844616
• SMILES: BrCc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: BrCc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C10H7BrF6O/c11-5-6-1-3-7(4-2-6)8(18,9(12,13)14)10(15,16)17/h1-4,18H,5H2
• InChIKey: LVLBRKWIJOFEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)]benzyl bromide; 1-(Bromomethyl)-4-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-[4-(Bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

Database IDs

• CAS Number: 202134-57-4
• MDL Number: MFCD09998077
• PubChem SID: 162081257
• PubChem CID: 23527396

CALCULATED PROPERTIES

• Acid pKa: 7.416443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8671343
• LogD (pH = 7.4): 3.579894
• Log P: 3.8723617
• Molar Refractivity: 56.1843 cm^3
• Polarizability: 20.606964 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory