2-bromo-3,3,3-trifluoropropan-1-ol

• ChemBase ID: 99878
• Molecular Formular: C3H4BrF3O
• Molecular Mass: 192.9624696
• Monoisotopic Mass: 191.93976141
• SMILES: OCC(Br)C(F)(F)F
• Canonical SMILES: OCC(C(F)(F)F)Br
• InChI: InChI=1S/C3H4BrF3O/c4-2(1-8)3(5,6)7/h2,8H,1H2
• InChIKey: FJNZCBUVTKMTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3,3-trifluoropropan-1-ol
• IUPAC Traditional name: 2-bromo-3,3,3-trifluoropropan-1-ol
• Synonyms: 2-Bromo-1-hydroxy-3-(trifluoromethyl)propane; 1-Bromo-1-(trifluoromethyl)-2-hydroxyethane; 2-Bromo-3,3,3-trifluoropropan-1-ol

Database IDs

• CAS Number: 311-86-4
• MDL Number: MFCD09763638
• PubChem SID: 162086125
• PubChem CID: 534005

CALCULATED PROPERTIES

• Acid pKa: 14.197324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3462714
• LogD (pH = 7.4): 1.3462713
• Log P: 1.3462714
• Molar Refractivity: 25.7084 cm^3
• Polarizability: 9.94216 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant